# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ig11
_database_code_depnum_ccdc_archive 'CCDC 1950547'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow' 'University of Leeds'
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
2-Fluoro-6-(pyrazol-1-yl)pyridine 
;
_chemical_formula_moiety         'C8 H6 F N3'
_chemical_formula_sum            'C8 H6 F N3'
_chemical_formula_weight         163.16
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   4.0393(1)
_cell_length_b                   11.2187(4)
_cell_length_c                   16.2922(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     738.29(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1216
_cell_measurement_temperature    120(2)
_cell_measurement_theta_min      4.75
_cell_measurement_theta_max      73.52
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1711
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.66
_diffrn_reflns_theta_min         4.79
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                829
_reflns_number_total             870
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.1020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0786
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 No disorder is present in the model and no restraints were applied to the
 refinement. All non-H atoms were refined anisotropically and H atoms 
 were located in the Fourier map and allowed to refine, with Uiso 
 constrained to 1.2xUeq{C}.

 Since the absolute configuration of this light-atom crystal could not be
 unambiguously determined, Friedel opposite reflections in the dataset were
 merged for the final least squares refinement cycles.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.1217(4) 0.91661(13) 0.59737(8) 0.0238(3) Uani 1 1 d . . .
C2 C 1.0407(4) 1.01228(15) 0.55315(10) 0.0208(4) Uani 1 1 d . . .
C3 C 1.1329(5) 1.12807(15) 0.57292(10) 0.0241(4) Uani 1 1 d . . .
H3 H 1.071(6) 1.1932(17) 0.5406(12) 0.029 Uiso 1 1 d . . .
C4 C 1.3181(5) 1.14383(17) 0.64361(11) 0.0267(4) Uani 1 1 d . . .
H4 H 1.388(7) 1.2237(18) 0.6585(13) 0.032 Uiso 1 1 d . . .
C5 C 1.4026(5) 1.04701(17) 0.69172(11) 0.0278(4) Uani 1 1 d . . .
H5 H 1.519(6) 1.052(2) 0.7412(14) 0.033 Uiso 1 1 d . . .
C6 C 1.2975(5) 0.93753(16) 0.66365(10) 0.0262(4) Uani 1 1 d . . .
N7 N 0.8463(4) 0.98837(12) 0.48299(8) 0.0211(3) Uani 1 1 d . . .
N8 N 0.7368(4) 1.08006(13) 0.43515(8) 0.0257(4) Uani 1 1 d . . .
C9 C 0.5623(5) 1.02671(17) 0.37692(10) 0.0275(4) Uani 1 1 d . . .
H9 H 0.466(6) 1.0741(19) 0.3357(13) 0.033 Uiso 1 1 d . . .
C10 C 0.5580(5) 0.90196(17) 0.38602(11) 0.0268(4) Uani 1 1 d . . .
H10 H 0.456(6) 0.8459(18) 0.3516(13) 0.032 Uiso 1 1 d . . .
C11 C 0.7436(5) 0.88057(16) 0.45471(11) 0.0242(4) Uani 1 1 d . . .
H11 H 0.793(6) 0.8072(17) 0.4810(12) 0.029 Uiso 1 1 d . . .
F12 F 1.3772(4) 0.83895(10) 0.70761(6) 0.0384(3) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.333(2) . ?
N1 C6 1.314(2) . ?
C2 C3 1.389(2) . ?
C2 N7 1.413(2) . ?
C3 H3 0.93(2) . ?
C3 C4 1.385(3) . ?
C4 H4 0.97(2) . ?
C4 C5 1.382(3) . ?
C5 H5 0.93(2) . ?
C5 C6 1.378(3) . ?
C6 F12 1.3563(19) . ?
N7 N8 1.3644(19) . ?
N7 C11 1.359(2) . ?
N8 C9 1.325(2) . ?
C9 H9 0.94(2) . ?
C9 C10 1.407(3) . ?
C10 H10 0.94(2) . ?
C10 C11 1.368(2) . ?
C11 H11 0.949(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C2 115.66(15) . . ?
N1 C2 C3 124.18(16) . . ?
N1 C2 N7 114.88(15) . . ?
C3 C2 N7 120.94(15) . . ?
C2 C3 H3 121.9(13) . . ?
C4 C3 C2 117.20(16) . . ?
C4 C3 H3 120.9(13) . . ?
C3 C4 H4 118.9(13) . . ?
C5 C4 C3 120.31(17) . . ?
C5 C4 H4 120.8(13) . . ?
C4 C5 H5 124.5(14) . . ?
C6 C5 C4 115.86(16) . . ?
C6 C5 H5 119.6(14) . . ?
N1 C6 C5 126.78(16) . . ?
N1 C6 F12 114.64(15) . . ?
F12 C6 C5 118.58(16) . . ?
N8 N7 C2 119.96(13) . . ?
C11 N7 C2 127.81(14) . . ?
C11 N7 N8 112.22(13) . . ?
C9 N8 N7 103.95(14) . . ?
N8 C9 H9 118.4(13) . . ?
N8 C9 C10 112.36(17) . . ?
C10 C9 H9 129.2(13) . . ?
C9 C10 H10 127.6(13) . . ?
C11 C10 C9 104.70(17) . . ?
C11 C10 H10 127.7(13) . . ?
N7 C11 C10 106.77(16) . . ?
N7 C11 H11 123.7(13) . . ?
C10 C11 H11 129.5(13) . . ?

_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ig12c4
_database_code_depnum_ccdc_archive 'CCDC 1950548'
loop_
_audit_author_name
_audit_author_address
'Malcolm Halcrow' 'University of Leeds'
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
2-(Pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine
;
_chemical_formula_moiety         'C10 H8 N6'
_chemical_formula_sum            'C10 H8 N6'
_chemical_formula_weight         212.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.5794(9)
_cell_length_b                   3.8549(3)
_cell_length_c                   20.4981(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.627(7)
_cell_angle_gamma                90.00
_cell_volume                     966.02(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1395
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      4.32
_cell_measurement_theta_max      73.63
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4624
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         3.62
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                1507
_reflns_number_total             1947
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1947
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0433P)²+0.4720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 No disorder is present in the model, and no restraints were applied to the
 refinement. All non-H atoms were refined anisotropically, and H atoms were
 located in the Fourier map and refined positionally, with Uiso constrained
 to 1.2xUeq of the corresponding C atom. A DFIX restraint was applied to
 the bond C10-H10, to force it to refine to a reasonable value.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C10-H10
 1 with sigma of 0.02
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.25685(15) 0.5063(5) 0.34026(9) 0.0318(4) Uani 1 1 d . . .
C2 C 0.32747(18) 0.6313(6) 0.39439(10) 0.0318(5) Uani 1 1 d . . .
C3 C 0.43959(19) 0.6054(6) 0.40560(11) 0.0359(5) Uani 1 1 d . . .
H3 H 0.490(2) 0.691(8) 0.4476(14) 0.043 Uiso 1 1 d . . .
C4 C 0.48066(19) 0.4459(7) 0.35641(12) 0.0370(5) Uani 1 1 d . . .
H4 H 0.557(2) 0.425(8) 0.3619(13) 0.044 Uiso 1 1 d . . .
C5 C 0.40992(19) 0.3155(6) 0.29898(11) 0.0355(5) Uani 1 1 d . . .
H5 H 0.435(2) 0.214(8) 0.2629(14) 0.043 Uiso 1 1 d . . .
C6 C 0.30045(18) 0.3504(6) 0.29483(10) 0.0316(5) Uani 1 1 d . . .
N7 N 0.27710(15) 0.7991(5) 0.44062(9) 0.0338(4) Uani 1 1 d . . .
N8 N 0.33954(17) 0.9209(6) 0.49998(9) 0.0403(5) Uani 1 1 d . . .
C9 C 0.2666(2) 1.0594(7) 0.52930(12) 0.0453(6) Uani 1 1 d . . .
H9 H 0.292(2) 1.154(9) 0.5735(15) 0.054 Uiso 1 1 d . . .
C10 C 0.1602(2) 1.0318(7) 0.49115(12) 0.0433(6) Uani 1 1 d D . .
H10 H 0.0941(18) 1.128(8) 0.4986(14) 0.052 Uiso 1 1 d D . .
C11 C 0.1701(2) 0.8625(7) 0.43448(12) 0.0405(5) Uani 1 1 d . . .
H11 H 0.114(2) 0.788(8) 0.3971(15) 0.049 Uiso 1 1 d . . .
N12 N 0.22034(15) 0.2078(5) 0.24027(9) 0.0319(4) Uani 1 1 d . . .
N13 N 0.24745(17) 0.0692(6) 0.18513(9) 0.0401(5) Uani 1 1 d . . .
C14 C 0.1524(2) -0.0402(7) 0.15004(12) 0.0436(6) Uani 1 1 d . . .
H14 H 0.141(2) -0.142(9) 0.1062(15) 0.052 Uiso 1 1 d . . .
N15 N 0.06603(17) 0.0162(6) 0.17834(10) 0.0442(5) Uani 1 1 d . . .
C16 C 0.1132(2) 0.1723(7) 0.23532(11) 0.0379(5) Uani 1 1 d . . .
H16 H 0.079(2) 0.247(8) 0.2707(14) 0.046 Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.337(3) . ?
N1 C6 1.330(3) . ?
C2 C3 1.378(3) . ?
C2 N7 1.415(3) . ?
C3 H3 1.00(3) . ?
C3 C4 1.381(3) . ?
C4 H4 0.94(3) . ?
C4 C5 1.392(3) . ?
C5 H5 0.95(3) . ?
C5 C6 1.366(3) . ?
C6 N12 1.427(3) . ?
N7 N8 1.367(3) . ?
N7 C11 1.345(3) . ?
N8 C9 1.322(3) . ?
C9 H9 0.96(3) . ?
C9 C10 1.386(4) . ?
C10 H10 0.955(17) . ?
C10 C11 1.363(3) . ?
C11 H11 0.96(3) . ?
N12 N13 1.364(3) . ?
N12 C16 1.334(3) . ?
N13 C14 1.312(3) . ?
C14 H14 0.96(3) . ?
C14 N15 1.364(4) . ?
N15 C16 1.324(3) . ?
C16 H16 0.97(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 N1 C2 116.15(19) . . ?
N1 C2 C3 124.5(2) . . ?
N1 C2 N7 113.94(19) . . ?
C3 C2 N7 121.6(2) . . ?
C2 C3 H3 122.6(15) . . ?
C2 C3 C4 117.0(2) . . ?
C4 C3 H3 120.4(15) . . ?
C3 C4 H4 119.7(17) . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4 120.0(17) . . ?
C4 C5 H5 122.9(16) . . ?
C6 C5 C4 116.8(2) . . ?
C6 C5 H5 120.2(16) . . ?
N1 C6 C5 125.2(2) . . ?
N1 C6 N12 113.02(19) . . ?
C5 C6 N12 121.7(2) . . ?
N8 N7 C2 119.95(19) . . ?
C11 N7 C2 128.10(19) . . ?
C11 N7 N8 111.95(19) . . ?
C9 N8 N7 103.2(2) . . ?
N8 C9 H9 118.3(18) . . ?
N8 C9 C10 113.2(2) . . ?
C10 C9 H9 128.4(18) . . ?
C9 C10 H10 129.9(18) . . ?
C11 C10 C9 104.4(2) . . ?
C11 C10 H10 125.4(18) . . ?
N7 C11 C10 107.3(2) . . ?
N7 C11 H11 123.7(17) . . ?
C10 C11 H11 128.9(17) . . ?
N13 N12 C6 122.13(18) . . ?
C16 N12 C6 127.80(19) . . ?
C16 N12 N13 109.99(18) . . ?
C14 N13 N12 101.93(19) . . ?
N13 C14 H14 124.1(17) . . ?
N13 C14 N15 115.5(2) . . ?
N15 C14 H14 120.3(17) . . ?
C16 N15 C14 102.2(2) . . ?
N12 C16 H16 121.8(16) . . ?
N15 C16 N12 110.4(2) . . ?
N15 C16 H16 127.8(16) . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ig12c4fe
_database_code_depnum_ccdc_archive 'CCDC 1951383'
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
catena-Bis-[/m-{2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine}]-
bis [2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine]diaqua-di-iron(II)
tetrakis-tetrafluoroborate hydrate (2/1.34) nitromethane solvate
;
_chemical_formula_moiety         
'C40 H36 Fe2 N24 O2, 4(B F4), 1.34(H2 O), C H3 N O2'
_chemical_formula_sum            'C41 H41.68 B4 F16 Fe2 N25 O5.34'
_chemical_formula_weight         1429.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.9190(3)
_cell_length_b                   15.3887(3)
_cell_length_c                   18.5909(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.152(2)
_cell_angle_gamma                90.00
_cell_volume                     5591.02(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10030
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      4.13
_cell_measurement_theta_max      73.79
_exptl_absorpt_coefficient_mu    5.280
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2886
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19986
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.08
_diffrn_reflns_theta_min         3.66
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5359
_reflns_number_total             5616
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0792P)²+19.0126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1611
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 
 The asymmetric unit contains half a formula unit of the compound, with
 Fe1 lying on a crystallographic C₂ axis and Fe2 spanning an inversion
 centre. There are also two BF₄⁻ ions on general crystallographic sites;
 half a nitromethane molecule on a C₂ axis; and an additional lattice water
 site which was modelled as 2/3 occupied. This partial occupancy may be
 coupled to the disorder in anion B36-F40, which is close by.

 Two orientations of the 2-(pyrazolyl)pyridyl fragment of the unique bridging
 organic ligand were resolved, whose Fe---N bond lengths imply they correspond
 to low-spin and high-spin populations of Fe1. The occupancies of these 
 ligand orientations refined to 0.62 (low-spin) and 0.38 (high-spin), and
 they refined successfully without restraints. The F atoms of both anions are 
 also disordered over three equally occupied orientations. These were 
 treated with the refined restraints B---F = 1.38(2) Å and F...F = 2.25(2) Å. 

 All crystallographically ordered non-H atoms, including the 2/3 water site,
 were refined anisotropically and C-bound H atoms were placed in calculated 
 positions and refined using a riding model. The aqua ligand H atoms were 
 located in the Fourier map and refined, with fixed restraints O---H = 0.90(2), 
 H...H = 1.47(2) Å and the constraint Uiso{H} = 1.5xUeq{O}. The partial 
 water H atoms were not included in the model, but are accounted for in the 
 molecular weight and density calculations.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 B36-F37A = B36-F38A = B36-F39A = B36-F40A
 1.38459 with sigma of 0.02
 B36-F37B = B36-F38B = B36-F39B = B36-F40B
 1.38459 with sigma of 0.02
 B36-F37C = B36-F38C = B36-F39C = B36-F40C
 1.38459 with sigma of 0.02
 F37A-F38A = F37A-F39A = F37A-F40A = F38A-F39A = F38A-F40A = F39A-F40A
 2.261035 with sigma of 0.02
 F37B-F38B = F37B-F39B = F37B-F40B = F38B-F39B = F38B-F40B = F39B-F40B
 2.261035 with sigma of 0.02
 F37C-F38C = F37C-F39C = F37C-F40C = F38C-F39C = F38C-F40C = F39C-F40C
 2.261035 with sigma of 0.02
 B41-F42A = B41-F43A = B41-F44A = B41-F45A
 1.38459 with sigma of 0.02
 B41-F42B = B41-F43B = B41-F44B = B41-F45B
 1.38459 with sigma of 0.02
 B41-F42C = B41-F43C = B41-F44C = B41-F45C
 1.38459 with sigma of 0.02
 F42A-F43A = F42A-F44A = F42A-F45A = F43A-F44A = F43A-F45A = F44A-F45A
 2.261035 with sigma of 0.02
 F42B-F43B = F42B-F44B = F42B-F45B = F43B-F44B = F43B-F45B = F44B-F45B
 2.261035 with sigma of 0.02
 F42C-F43C = F42C-F44C = F42C-F45C = F43C-F44C = F43C-F45C = F44C-F45C
 2.261035 with sigma of 0.02
 O35-H35A = O35-H35B
 0.9 with sigma of 0.02
 H35A-H35B
 1.37 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: N3A(0.62) C4A(0.62) C5A(0.62) H5A(0.62) C6A(0.62) H6A(0.62)
 C7A(0.62) H7A(0.62) C8A(0.62) N9A(0.62) N10A(0.62) C11A(0.62) H11A(0.62)
 C12A(0.62) H12A(0.62) C13A(0.62) H13A(0.62) N3B(0.38) C4B(0.38) C5B(0.38)
 H5B(0.38) C6B(0.38) H6B(0.38) C7B(0.38) H7B(0.38) C8B(0.38) N9B(0.38)
 N10B(0.38) C11B(0.38) H11B(0.38) C12B(0.38) H12B(0.38) C13B(0.38) H13B(0.38)
 F37A(0.34) F38A(0.34) F39A(0.34) F40A(0.34) F37B(0.33) F38B(0.33) F39B(0.33)
 F40B(0.33) F37C(0.33) F38C(0.33) F39C(0.33) F40C(0.33) F42A(0.34) F43A(0.34)
 F44A(0.34) F45A(0.34) F42B(0.33) F43B(0.33) F44B(0.33) F45B(0.33) F42C(0.33)
 F43C(0.33) F44C(0.33) F45C(0.33) O46(0.67) H47A(0.5) H47B(0.5) H47C(0.5)
4.a Me refined with riding coordinates:
 C47(H47A,H47B,H47C)
4.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C7A(H7A), C11A(H11A), C12A(H12A), C13A(H13A), C5B(H5B),
 C6B(H6B), C7B(H7B), C11B(H11B), C12B(H12B), C13B(H13B), C16(H16), C18(H18),
 C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C32(H32), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.28671(4) 0.2500 0.03002(19) Uani 1 2 d S . .
Fe2 Fe 0.5000 0.0000 0.5000 0.02659(19) Uani 1 2 d S . .
N3A N 0.5912(4) 0.2967(4) 0.2822(4) 0.032(2) Uiso 0.62 1 d P A 1
C4A C 0.6264(4) 0.3568(4) 0.2522(4) 0.0295(16) Uiso 0.62 1 d P A 1
C5A C 0.6967(4) 0.3706(5) 0.2787(4) 0.0394(19) Uiso 0.62 1 d P A 1
H5A H 0.7216 0.4119 0.2565 0.047 Uiso 0.62 1 calc PR A 1
C6A C 0.7284(5) 0.3215(6) 0.3387(5) 0.046(2) Uiso 0.62 1 d P A 1
H6A H 0.7756 0.3305 0.3581 0.055 Uiso 0.62 1 calc PR A 1
C7A C 0.6925(4) 0.2599(6) 0.3706(4) 0.038(2) Uiso 0.62 1 d P A 1
H7A H 0.7137 0.2265 0.4118 0.046 Uiso 0.62 1 calc PR A 1
C8A C 0.6236(4) 0.2498(6) 0.3386(4) 0.031(2) Uiso 0.62 1 d P A 1
N9A N 0.5851(4) 0.4012(4) 0.1965(3) 0.0321(15) Uiso 0.62 1 d P A 1
N10A N 0.5166(4) 0.3773(4) 0.1806(3) 0.0336(17) Uiso 0.62 1 d P A 1
C11A C 0.4880(5) 0.4268(5) 0.1268(4) 0.0384(18) Uiso 0.62 1 d P A 1
H11A H 0.4408 0.4245 0.1047 0.046 Uiso 0.62 1 calc PR A 1
C12A C 0.5356(4) 0.4846(5) 0.1052(4) 0.0414(17) Uiso 0.62 1 d P A 1
H12A H 0.5270 0.5268 0.0672 0.050 Uiso 0.62 1 calc PR A 1
C13A C 0.5970(4) 0.4667(4) 0.1506(4) 0.0356(15) Uiso 0.62 1 d P A 1
H13A H 0.6396 0.4943 0.1503 0.043 Uiso 0.62 1 calc PR A 1
N3B N 0.6033(5) 0.2878(6) 0.2885(5) 0.023(3) Uiso 0.38 1 d P A 2
C4B C 0.6435(6) 0.3464(7) 0.2632(6) 0.029(3) Uiso 0.38 1 d P A 2
C5B C 0.7107(7) 0.3550(10) 0.2897(8) 0.048(4) Uiso 0.38 1 d P A 2
H5B H 0.7371 0.3985 0.2717 0.057 Uiso 0.38 1 calc PR A 2
C6B C 0.7383(8) 0.3016(10) 0.3409(8) 0.049(4) Uiso 0.38 1 d P A 2
H6B H 0.7865 0.3041 0.3577 0.059 Uiso 0.38 1 calc PR A 2
C7B C 0.7001(7) 0.2392(10) 0.3734(7) 0.040(3) Uiso 0.38 1 d P A 2
H7B H 0.7204 0.2022 0.4126 0.048 Uiso 0.38 1 calc PR A 2
C8B C 0.6336(7) 0.2374(9) 0.3439(7) 0.030(4) Uiso 0.38 1 d P A 2
N9B N 0.6034(6) 0.3945(6) 0.2052(5) 0.032(3) Uiso 0.38 1 d P A 2
N10B N 0.5346(6) 0.3767(6) 0.1873(5) 0.028(2) Uiso 0.38 1 d P A 2
C11B C 0.5088(7) 0.4309(8) 0.1324(6) 0.037(3) Uiso 0.38 1 d P A 2
H11B H 0.4621 0.4330 0.1085 0.044 Uiso 0.38 1 calc PR A 2
C12B C 0.5594(7) 0.4830(7) 0.1158(6) 0.034(2) Uiso 0.38 1 d P A 2
H12B H 0.5544 0.5266 0.0790 0.041 Uiso 0.38 1 calc PR A 2
C13B C 0.6193(7) 0.4599(7) 0.1628(6) 0.039(3) Uiso 0.38 1 d P A 2
H13B H 0.6631 0.4850 0.1650 0.047 Uiso 0.38 1 calc PR A 2
N14 N 0.57956(13) 0.18839(19) 0.36376(14) 0.0313(6) Uani 1 1 d . . .
N15 N 0.51188(13) 0.19593(18) 0.32945(14) 0.0301(5) Uani 1 1 d . A .
C16 C 0.48101(16) 0.1381(2) 0.36385(17) 0.0297(6) Uani 1 1 d . . .
H16 H 0.4331 0.1280 0.3525 0.036 Uiso 1 1 calc R A .
N17 N 0.52437(14) 0.09412(18) 0.41732(14) 0.0307(6) Uani 1 1 d . A .
C18 C 0.58518(17) 0.1269(2) 0.41520(17) 0.0324(7) Uani 1 1 d . A .
H18 H 0.6268 0.1094 0.4458 0.039 Uiso 1 1 calc R . .
N19 N 0.25004(14) 0.16320(19) 0.55185(15) 0.0329(6) Uani 1 1 d . . .
C20 C 0.20059(17) 0.2067(2) 0.57520(19) 0.0345(7) Uani 1 1 d . . .
C21 C 0.13222(18) 0.2030(2) 0.5410(2) 0.0399(8) Uani 1 1 d . . .
H21 H 0.0983 0.2349 0.5593 0.048 Uiso 1 1 calc R . .
C22 C 0.11535(18) 0.1514(3) 0.4799(2) 0.0437(8) Uani 1 1 d . . .
H22 H 0.0690 0.1475 0.4551 0.052 Uiso 1 1 calc R . .
C23 C 0.16558(18) 0.1048(3) 0.4538(2) 0.0420(8) Uani 1 1 d . . .
H23 H 0.1551 0.0688 0.4116 0.050 Uiso 1 1 calc R . .
C24 C 0.23126(16) 0.1140(2) 0.49288(19) 0.0345(7) Uani 1 1 d . . .
N25 N 0.22350(14) 0.2581(2) 0.63740(16) 0.0365(6) Uani 1 1 d . . .
N26 N 0.17949(16) 0.3109(2) 0.66527(17) 0.0412(7) Uani 1 1 d . . .
C27 C 0.2188(2) 0.3519(3) 0.7198(2) 0.0465(9) Uani 1 1 d . . .
H27 H 0.2023 0.3939 0.7496 0.056 Uiso 1 1 calc R . .
C28 C 0.2876(2) 0.3267(3) 0.7291(2) 0.0487(9) Uani 1 1 d . . .
H28 H 0.3250 0.3471 0.7648 0.058 Uiso 1 1 calc R . .
C29 C 0.28899(19) 0.2665(3) 0.6754(2) 0.0426(8) Uani 1 1 d . . .
H29 H 0.3281 0.2362 0.6662 0.051 Uiso 1 1 calc R . .
N30 N 0.28771(14) 0.07076(19) 0.47131(15) 0.0332(6) Uani 1 1 d . . .
N31 N 0.27938(15) 0.0131(2) 0.41459(17) 0.0390(7) Uani 1 1 d . . .
C32 C 0.34228(17) -0.0109(2) 0.41440(19) 0.0349(7) Uani 1 1 d . . .
H32 H 0.3536 -0.0517 0.3802 0.042 Uiso 1 1 calc R . .
N33 N 0.39065(13) 0.02726(18) 0.46743(14) 0.0298(5) Uani 1 1 d . . .
C34 C 0.35385(16) 0.0783(2) 0.50212(17) 0.0306(6) Uani 1 1 d . . .
H34 H 0.3717 0.1147 0.5426 0.037 Uiso 1 1 calc R . .
O35 O 0.50722(13) 0.10070(18) 0.57740(14) 0.0411(6) Uani 1 1 d D . .
H35A H 0.534(2) 0.146(2) 0.582(2) 0.062 Uiso 1 1 d D . .
H35B H 0.500(2) 0.093(3) 0.6217(15) 0.062 Uiso 1 1 d D . .
B36 B 0.3835(3) 0.0508(3) 0.7181(2) 0.0509(11) Uani 1 1 d D . .
F37A F 0.4136(5) 0.0838(6) 0.6663(5) 0.039(2) Uiso 0.34 1 d PD B 1
F38A F 0.3104(3) 0.0403(5) 0.6869(5) 0.0413(18) Uiso 0.34 1 d PD B 1
F39A F 0.3813(4) 0.1098(4) 0.7774(3) 0.0399(14) Uiso 0.34 1 d PD B 1
F40A F 0.4105(5) -0.0285(5) 0.7390(6) 0.035(2) Uiso 0.34 1 d PD B 1
F37B F 0.4226(5) 0.1043(7) 0.6775(4) 0.036(2) Uiso 0.33 1 d PD B 2
F38B F 0.3346(6) 0.0039(8) 0.6584(6) 0.101(4) Uiso 0.33 1 d PD B 2
F39B F 0.3475(5) 0.0884(6) 0.7577(5) 0.065(2) Uiso 0.33 1 d PD B 2
F40B F 0.4259(7) -0.0113(8) 0.7529(7) 0.092(5) Uiso 0.33 1 d PD B 2
F37C F 0.4046(5) 0.1062(7) 0.6673(5) 0.036(2) Uiso 0.33 1 d PD B 3
F38C F 0.3169(4) 0.0526(6) 0.7096(6) 0.055(2) Uiso 0.33 1 d PD B 3
F39C F 0.4108(5) 0.0946(5) 0.7879(4) 0.056(2) Uiso 0.33 1 d PD B 3
F40C F 0.4099(6) -0.0320(6) 0.7208(6) 0.057(4) Uiso 0.33 1 d PD B 3
B41 B 0.6014(3) 0.2939(3) 0.5504(2) 0.0495(11) Uani 1 1 d D . .
F42A F 0.6198(7) 0.3637(7) 0.5099(7) 0.112(4) Uiso 0.34 1 d PD C 1
F43A F 0.6452(4) 0.2241(5) 0.5410(5) 0.0511(18) Uiso 0.34 1 d PD C 1
F44A F 0.6049(8) 0.3198(10) 0.6189(6) 0.130(5) Uiso 0.34 1 d PD C 1
F45A F 0.5362(5) 0.2702(8) 0.5133(7) 0.090(3) Uiso 0.34 1 d PD C 1
F42B F 0.5463(5) 0.2989(8) 0.4909(5) 0.067(3) Uiso 0.33 1 d PD C 2
F43B F 0.6415(6) 0.3582(8) 0.5671(9) 0.099(4) Uiso 0.33 1 d PD C 2
F44B F 0.5535(6) 0.3004(8) 0.6071(6) 0.097(3) Uiso 0.33 1 d PD C 2
F45B F 0.6140(4) 0.2076(4) 0.5633(4) 0.0469(15) Uiso 0.33 1 d PD C 2
F42C F 0.5584(6) 0.3286(9) 0.4973(6) 0.090(4) Uiso 0.33 1 d PD C 3
F43C F 0.6429(4) 0.3579(5) 0.5952(5) 0.0462(18) Uiso 0.33 1 d PD C 3
F44C F 0.5824(6) 0.2437(7) 0.6033(6) 0.091(3) Uiso 0.33 1 d PD C 3
F45C F 0.6558(4) 0.2501(6) 0.5219(5) 0.060(2) Uiso 0.33 1 d PD C 3
O46 O 0.2647(3) -0.0642(4) 0.5746(4) 0.0769(16) Uani 0.67 1 d P . .
C47 C 0.5000 0.7232(5) 0.2500 0.089(3) Uani 1 2 d S . .
H47A H 0.4575 0.7444 0.2195 0.134 Uiso 0.50 1 calc PR . .
H47B H 0.5391 0.7444 0.2302 0.134 Uiso 0.50 1 calc PR . .
H47C H 0.5034 0.7444 0.3003 0.134 Uiso 0.50 1 calc PR . .
N48 N 0.5000 0.6285(4) 0.2500 0.0495(11) Uani 1 2 d S . .
O49 O 0.45044(19) 0.5902(3) 0.2164(2) 0.0762(11) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3A 1.806(7) . ?
Fe1 N10A 1.970(6) . ?
Fe1 N3B 2.045(11) . ?
Fe1 N10B 2.015(9) . ?
Fe1 N15 2.013(3) . ?
Fe2 N17 2.233(3) . ?
Fe2 N33 2.186(3) . ?
Fe2 O35 2.101(2) . ?
N3A C4A 1.345(9) . ?
N3A C8A 1.333(11) . ?
C4A C5A 1.408(10) . ?
C4A N9A 1.373(10) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.392(12) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.388(12) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.396(11) . ?
C8A N14 1.428(8) . ?
N9A N10A 1.389(9) . ?
N9A C13A 1.371(9) . ?
N10A C11A 1.299(10) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.415(11) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.373(11) . ?
C13A H13A 0.9500 . ?
N3B C4B 1.349(14) . ?
N3B C8B 1.336(17) . ?
C4B C5B 1.342(18) . ?
C4B N9B 1.419(15) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.30(2) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.43(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.333(19) . ?
C8B N14 1.420(13) . ?
N9B N10B 1.375(14) . ?
N9B C13B 1.352(15) . ?
N10B C11B 1.341(15) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.369(17) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.381(16) . ?
C13B H13B 0.9500 . ?
N14 N15 1.380(4) . ?
N14 C18 1.334(4) . ?
N15 C16 1.316(4) . ?
C16 H16 0.9500 . ?
C16 N17 1.364(4) . ?
N17 C18 1.320(4) . ?
C18 H18 0.9500 . ?
N19 C20 1.331(4) . ?
N19 C24 1.325(5) . ?
C20 C21 1.388(5) . ?
C20 N25 1.402(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(5) . ?
C24 N30 1.429(4) . ?
N25 N26 1.369(4) . ?
N25 C29 1.364(5) . ?
N26 C27 1.315(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.366(6) . ?
C29 H29 0.9500 . ?
N30 N31 1.363(4) . ?
N30 C34 1.336(4) . ?
N31 C32 1.307(5) . ?
C32 H32 0.9500 . ?
C32 N33 1.370(4) . ?
N33 C34 1.324(4) . ?
C34 H34 0.9500 . ?
O35 H35A 0.88(2) . ?
O35 H35B 0.88(2) . ?
B36 F37A 1.331(8) . ?
B36 F38A 1.467(8) . ?
B36 F39A 1.436(7) . ?
B36 F40A 1.360(8) . ?
B36 F37B 1.443(8) . ?
B36 F38B 1.510(10) . ?
B36 F39B 1.263(9) . ?
B36 F40B 1.354(10) . ?
B36 F37C 1.396(8) . ?
B36 F38C 1.305(9) . ?
B36 F39C 1.470(8) . ?
B36 F40C 1.376(9) . ?
B41 F42A 1.401(11) . ?
B41 F43A 1.414(8) . ?
B41 F44A 1.324(11) . ?
B41 F45A 1.397(10) . ?
B41 F42B 1.402(9) . ?
B41 F43B 1.272(11) . ?
B41 F44B 1.556(10) . ?
B41 F45B 1.363(8) . ?
B41 F42C 1.292(10) . ?
B41 F43C 1.442(8) . ?
B41 F44C 1.360(10) . ?
B41 F45C 1.459(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 N48 1.457(9) . ?
N48 O49 1.214(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Fe1 N3A 170.2(4) 2_655 . ?
N3A Fe1 N3B 174.5(3) 2_655 . ?
N3A Fe1 N10A 82.6(3) . . ?
N3A Fe1 N10A 90.4(3) . 2_655 ?
N3A Fe1 N15 81.3(2) . . ?
N3A Fe1 N15 105.7(2) . 2_655 ?
N10A Fe1 N10A 89.9(4) 2_655 . ?
N10A Fe1 N10B 90.7(2) 2_655 . ?
N10A Fe1 N15 163.8(2) . . ?
N10A Fe1 N15 91.22(19) . 2_655 ?
N3B Fe1 N3B 179.1(6) 2_655 . ?
N10A Fe1 N3B 92.9(3) 2_655 . ?
N10A Fe1 N3B 86.5(3) . . ?
N10B Fe1 N3B 103.0(4) . 2_655 ?
N10B Fe1 N3B 76.3(4) . . ?
N10B Fe1 N10B 93.2(5) . 2_655 ?
N15 Fe1 N3B 77.4(3) . . ?
N15 Fe1 N3B 103.3(3) . 2_655 ?
N15 Fe1 N10B 153.7(3) . . ?
N15 Fe1 N10B 93.3(3) . 2_655 ?
N15 Fe1 N15 92.14(15) 2_655 . ?
N17 Fe2 N17 180.00 5_656 . ?
N33 Fe2 N17 88.71(10) . 5_656 ?
N33 Fe2 N17 91.29(10) . . ?
N33 Fe2 N33 180.00 . 5_656 ?
O35 Fe2 N17 89.87(10) . . ?
O35 Fe2 N17 90.13(10) . 5_656 ?
O35 Fe2 N33 88.90(10) . . ?
O35 Fe2 N33 91.10(10) . 5_656 ?
O35 Fe2 O35 180.00 5_656 . ?
C4A N3A Fe1 119.5(6) . . ?
C8A N3A Fe1 121.1(6) . . ?
C8A N3A C4A 119.2(7) . . ?
N3A C4A C5A 121.4(7) . . ?
N3A C4A N9A 111.7(6) . . ?
N9A C4A C5A 126.8(6) . . ?
C4A C5A H5A 121.1 . . ?
C6A C5A C4A 117.7(7) . . ?
C6A C5A H5A 121.1 . . ?
C5A C6A H6A 119.3 . . ?
C7A C6A C5A 121.5(8) . . ?
C7A C6A H6A 119.3 . . ?
C6A C7A H7A 122.0 . . ?
C6A C7A C8A 116.0(8) . . ?
C8A C7A H7A 122.0 . . ?
N3A C8A C7A 124.2(8) . . ?
N3A C8A N14 112.5(6) . . ?
C7A C8A N14 123.4(7) . . ?
C4A N9A N10A 116.7(6) . . ?
C13A N9A C4A 133.2(7) . . ?
C13A N9A N10A 110.1(6) . . ?
N9A N10A Fe1 109.3(5) . . ?
C11A N10A Fe1 144.7(6) . . ?
C11A N10A N9A 106.0(6) . . ?
N10A C11A H11A 124.2 . . ?
N10A C11A C12A 111.7(8) . . ?
C12A C11A H11A 124.2 . . ?
C11A C12A H12A 127.3 . . ?
C13A C12A C11A 105.4(6) . . ?
C13A C12A H12A 127.3 . . ?
N9A C13A C12A 106.8(6) . . ?
N9A C13A H13A 126.6 . . ?
C12A C13A H13A 126.6 . . ?
C4B N3B Fe1 120.5(9) . . ?
C8B N3B Fe1 122.6(8) . . ?
C8B N3B C4B 116.6(11) . . ?
N3B C4B N9B 109.3(10) . . ?
C5B C4B N3B 123.7(12) . . ?
C5B C4B N9B 127.0(11) . . ?
C4B C5B H5B 121.4 . . ?
C6B C5B C4B 117.3(14) . . ?
C6B C5B H5B 121.4 . . ?
C5B C6B H6B 118.3 . . ?
C5B C6B C7B 123.4(14) . . ?
C7B C6B H6B 118.3 . . ?
C6B C7B H7B 123.0 . . ?
C8B C7B C6B 114.1(13) . . ?
C8B C7B H7B 123.0 . . ?
N3B C8B N14 104.9(10) . . ?
C7B C8B N3B 124.7(12) . . ?
C7B C8B N14 130.3(12) . . ?
N10B N9B C4B 117.9(9) . . ?
C13B N9B C4B 132.1(11) . . ?
C13B N9B N10B 110.0(11) . . ?
N9B N10B Fe1 115.7(7) . . ?
C11B N10B Fe1 138.1(10) . . ?
C11B N10B N9B 106.1(10) . . ?
N10B C11B H11B 124.9 . . ?
N10B C11B C12B 110.2(12) . . ?
C12B C11B H11B 124.9 . . ?
C11B C12B H12B 126.6 . . ?
C11B C12B C13B 106.8(11) . . ?
C13B C12B H12B 126.6 . . ?
N9B C13B C12B 106.9(11) . . ?
N9B C13B H13B 126.6 . . ?
C12B C13B H13B 126.6 . . ?
N15 N14 C8A 113.5(4) . . ?
N15 N14 C8B 123.8(6) . . ?
C18 N14 C8A 137.1(4) . . ?
C18 N14 C8B 126.9(6) . . ?
C18 N14 N15 109.3(3) . . ?
N14 N15 Fe1 111.3(2) . . ?
C16 N15 Fe1 145.7(2) . . ?
C16 N15 N14 103.0(3) . . ?
N15 C16 H16 123.2 . . ?
N15 C16 N17 113.6(3) . . ?
N17 C16 H16 123.2 . . ?
C16 N17 Fe2 129.2(2) . . ?
C18 N17 Fe2 126.3(2) . . ?
C18 N17 C16 104.1(3) . . ?
N14 C18 H18 125.0 . . ?
N17 C18 N14 110.0(3) . . ?
N17 C18 H18 125.0 . . ?
C24 N19 C20 116.7(3) . . ?
N19 C20 C21 123.5(3) . . ?
N19 C20 N25 114.2(3) . . ?
C21 C20 N25 122.3(3) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 C20 117.6(3) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 122.0 . . ?
C24 C23 C22 115.9(4) . . ?
C24 C23 H23 122.0 . . ?
N19 C24 C23 125.7(3) . . ?
N19 C24 N30 112.7(3) . . ?
C23 C24 N30 121.5(3) . . ?
N26 N25 C20 121.1(3) . . ?
C29 N25 C20 127.3(3) . . ?
C29 N25 N26 111.5(3) . . ?
C27 N26 N25 104.3(3) . . ?
N26 C27 H27 123.7 . . ?
N26 C27 C28 112.6(3) . . ?
C28 C27 H27 123.7 . . ?
C27 C28 H28 127.6 . . ?
C29 C28 C27 104.7(4) . . ?
C29 C28 H28 127.6 . . ?
N25 C29 C28 106.9(3) . . ?
N25 C29 H29 126.6 . . ?
C28 C29 H29 126.6 . . ?
N31 N30 C24 122.4(3) . . ?
C34 N30 C24 127.1(3) . . ?
C34 N30 N31 110.5(3) . . ?
C32 N31 N30 102.3(3) . . ?
N31 C32 H32 122.7 . . ?
N31 C32 N33 114.7(3) . . ?
N33 C32 H32 122.7 . . ?
C32 N33 Fe2 129.9(2) . . ?
C34 N33 Fe2 126.5(2) . . ?
C34 N33 C32 103.1(3) . . ?
N30 C34 H34 125.3 . . ?
N33 C34 N30 109.4(3) . . ?
N33 C34 H34 125.3 . . ?
Fe2 O35 H35A 128(3) . . ?
Fe2 O35 H35B 123(3) . . ?
H35A O35 H35B 104(3) . . ?
F37A B36 F38A 107.9(6) . . ?
F37A B36 F39A 113.5(6) . . ?
F37A B36 F40A 110.0(6) . . ?
F39A B36 F38A 101.4(5) . . ?
F40A B36 F38A 108.8(6) . . ?
F40A B36 F39A 114.6(7) . . ?
F37B B36 F38B 103.0(6) . . ?
F39B B36 F37B 117.9(7) . . ?
F39B B36 F38B 106.8(7) . . ?
F39B B36 F40B 114.6(8) . . ?
F40B B36 F37B 107.6(8) . . ?
F40B B36 F38B 105.6(8) . . ?
F37C B36 F39C 102.0(6) . . ?
F38C B36 F37C 109.6(6) . . ?
F38C B36 F39C 106.9(6) . . ?
F38C B36 F40C 113.4(7) . . ?
F40C B36 F37C 115.2(7) . . ?
F40C B36 F39C 108.6(6) . . ?
F42A B41 F43A 106.5(7) . . ?
F44A B41 F42A 108.5(9) . . ?
F44A B41 F43A 115.4(8) . . ?
F44A B41 F45A 115.1(9) . . ?
F45A B41 F42A 104.4(8) . . ?
F45A B41 F43A 106.1(6) . . ?
F42B B41 F44B 92.4(7) . . ?
F43B B41 F42B 120.5(9) . . ?
F43B B41 F44B 102.9(8) . . ?
F43B B41 F45B 129.1(8) . . ?
F45B B41 F42B 106.3(7) . . ?
F45B B41 F44B 93.4(6) . . ?
F42C B41 F43C 112.3(8) . . ?
F42C B41 F44C 123.4(8) . . ?
F42C B41 F45C 110.1(7) . . ?
F43C B41 F45C 98.3(5) . . ?
F44C B41 F43C 100.3(6) . . ?
F44C B41 F45C 109.3(7) . . ?
N48 C47 H47A 109.5 . . ?
N48 C47 H47B 109.5 . . ?
N48 C47 H47C 109.5 . . ?
O49 N48 C47 119.0(3) . . ?
O49 N48 O49 122.0(6) . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O35 H35A F45A 0.88(2) 2.30(4) 2.971(13) 133(4) .
O35 H35A F45B 0.88(2) 1.93(3) 2.742(8) 152(4) .
O35 H35A F44C 0.88(2) 1.78(2) 2.653(11) 171(4) .
O35 H35B F37A 0.88(2) 2.05(4) 2.733(8) 135(4) .
O35 H35B F37B 0.88(2) 2.02(4) 2.743(8) 139(5) .
O35 H35B F37C 0.88(2) 2.23(4) 2.881(8) 131(4) .

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ig12c4ht
_database_code_depnum_ccdc_archive 'CCDC 1951385'
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
catena-Bis-[/m-{2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine}]-
bis [2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine]diaqua-di-iron(II)
tetrakis-tetrafluoroborate hydrate (2/1) nitromethane solvate 
;
_chemical_formula_moiety         'C40 H36 Fe2 N24 O2, 4(B F4), H2 O, C H3 N O2'
_chemical_formula_sum            'C41 H41 B4 F16 Fe2 N25 O5'
_chemical_formula_weight         1422.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.9189(6)
_cell_length_b                   15.8603(5)
_cell_length_c                   18.7484(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.528(2)
_cell_angle_gamma                90.00
_cell_volume                     5841.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4863
_cell_measurement_temperature    250(2)
_cell_measurement_theta_min      4.72
_cell_measurement_theta_max      72.85
_exptl_absorpt_coefficient_mu    5.046
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11206
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.60
_diffrn_reflns_theta_min         4.10
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                3749
_reflns_number_total             5722
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5722
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1168P)²+20.4895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2496
_refine_special_details          
;
 The asymmetric unit contains half a formula unit of the compound, with
 Fe1 lying on a crystallographic C₂ axis and Fe2 spanning and inversion
 centre. There are also two BF₄⁻ ions on general crystallographic sites;
 half a nitromethane molecule on a C₂ axis; and an additional lattice water
 site which was modelled as 1/2 occupied. This occupancy is slightly lower 
 than observed in the 200 K and 150 K refinements from the same crystal.

 Two orientations of the 2-(pyrazolyl)pyridyl fragment of the unique bridging
 organic ligand were resolved, whose Fe---N bond lengths imply they correspond
 to low-spin and high-spin populations of Fe1. The occupancy ratio of these 
 ligand orientations refined to 0.55 (low-spin) and 0.45 (high-spin), and they   
 refined successfully without restraints. The F atoms of both anions are also
 disordered over three equally occupied orientations. These were treated with 
 the refined restraints B---F = 1.38(2) Å and F...F = 2.25(2) Å. Lastly, 
 the nitromethane half-molecule is disordered over two sites, which share a 
 common  N atom lying on the crystallographic C₂ axis. This was treated 
 with the fixed restraints C---N = 1.45(2), N---O = 1.22(2), O...O = 2.09(2) 
 and C...O = 2.30(2) Å. 

 All crystallographically ordered non-H atoms, including the common N atom
 from the disordered nitromethane half-molecule, were refined anisotropically 
 and C-bound H atoms were placed in calculated positions and refined using a 
 riding model. The aqua ligand H atoms were located in the Fourier map and 
 refined, with fixed restraints O---H = 0.90(2), H...H = 1.47(2) Å and the 
 constraint Uiso{H} = 1.5xUeq{O}. The partial water H atoms were not 
 included in the model, but are accounted for in the molecular weight and 
 density calculations.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 B36-F37A = B36-F38A = B36-F39A = B36-F40A
 1.38428 with sigma of 0.02
 B36-F37B = B36-F38B = B36-F39B = B36-F40B
 1.38428 with sigma of 0.02
 B36-F37C = B36-F38C = B36-F39C = B36-F40C
 1.38428 with sigma of 0.02
 F37A-F38A = F37A-F39A = F37A-F40A = F38A-F39A = F38A-F40A = F39A-F40A
 2.260529 with sigma of 0.02
 F37B-F38B = F37B-F39B = F37B-F40B = F38B-F39B = F38B-F40B = F39B-F40B
 2.260529 with sigma of 0.02
 F37C-F38C = F37C-F39C = F37C-F40C = F38C-F39C = F38C-F40C = F39C-F40C
 2.260529 with sigma of 0.02
 B41-F42A = B41-F43A = B41-F44A = B41-F45A
 1.38428 with sigma of 0.02
 B41-F42B = B41-F43B = B41-F44B = B41-F45B
 1.38428 with sigma of 0.02
 B41-F42C = B41-F43C = B41-F44C = B41-F45C
 1.38428 with sigma of 0.02
 F42A-F43A = F42A-F44A = F42A-F45A = F43A-F44A = F43A-F45A = F44A-F45A
 2.260529 with sigma of 0.02
 F42B-F43B = F42B-F44B = F42B-F45B = F43B-F44B = F43B-F45B = F44B-F45B
 2.260529 with sigma of 0.02
 F42C-F43C = F42C-F44C = F42C-F45C = F43C-F44C = F43C-F45C = F44C-F45C
 2.260529 with sigma of 0.02
 O35-H35A = O35-H35B
 0.9 with sigma of 0.02
 H35A-H35B
 1.37 with sigma of 0.02
 C47A-N48 = C47B-N48
 1.45 with sigma of 0.02
 N48-O49A = N48-O50A = N48-O49B = N48-O50B
 1.22 with sigma of 0.02
 O49A-O50A = O49B-O50B
 2.09 with sigma of 0.02
 C47A-O49A = C47A-O50A = C47B-O49B = C47B-O50B
 2.3 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: N3A(0.55) C4A(0.55) C5A(0.55) H5A(0.55) C6A(0.55) H6A(0.55)
 C7A(0.55) H7A(0.55) C8A(0.55) N9A(0.55) N10A(0.55) C11A(0.55) H11A(0.55)
 C12A(0.55) H12A(0.55) C13A(0.55) H13A(0.55) N3B(0.45) C4B(0.45) C5B(0.45)
 H5B(0.45) C6B(0.45) H6B(0.45) C7B(0.45) H7B(0.45) C8B(0.45) N9B(0.45)
 N10B(0.45) C11B(0.45) H11B(0.45) C12B(0.45) H12B(0.45) C13B(0.45) H13B(0.45)
 F37A(0.34) F38A(0.34) F39A(0.34) F40A(0.34) F37B(0.33) F38B(0.33) F39B(0.33)
 F40B(0.33) F37C(0.33) F38C(0.33) F39C(0.33) F40C(0.33) F42A(0.34) F43A(0.34)
 F44A(0.34) F45A(0.34) F42B(0.33) F43B(0.33) F44B(0.33) F45B(0.33) F42C(0.33)
 F43C(0.33) F44C(0.33) F45C(0.33) O46(0.5) C47A(0.3) H47A(0.3) H47B(0.3)
 H47C(0.3) O49A(0.3) O50A(0.3) C47B(0.2) H47D(0.2) H47E(0.2) H47F(0.2)
 O49B(0.2) O50B(0.2)
4.a Me refined with riding coordinates:
 C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F)
4.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C7A(H7A), C11A(H11A), C12A(H12A), C13A(H13A), C5B(H5B),
 C6B(H6B), C7B(H7B), C11B(H11B), C12B(H12B), C13B(H13B), C16(H16), C18(H18),
 C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C32(H32), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.28785(8) 0.2500 0.0579(4) Uani 1 2 d S . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0408(3) Uani 1 2 d S . .
N3A N 0.5942(5) 0.3006(6) 0.2902(5) 0.042(2) Uiso 0.55 1 d P A 1
C4A C 0.6326(6) 0.3598(8) 0.2638(7) 0.052(3) Uiso 0.55 1 d P A 1
C5A C 0.7015(7) 0.3723(9) 0.2927(7) 0.068(3) Uiso 0.55 1 d P A 1
H5A H 0.7289 0.4100 0.2715 0.081 Uiso 0.55 1 calc PR A 1
C6A C 0.7270(8) 0.3263(11) 0.3539(9) 0.081(4) Uiso 0.55 1 d P A 1
H6A H 0.7716 0.3375 0.3773 0.097 Uiso 0.55 1 calc PR A 1
C7A C 0.6903(7) 0.2648(9) 0.3821(7) 0.063(3) Uiso 0.55 1 d P A 1
H7A H 0.7085 0.2323 0.4226 0.076 Uiso 0.55 1 calc PR A 1
C8A C 0.6240(6) 0.2550(8) 0.3456(7) 0.046(3) Uiso 0.55 1 d P A 1
N9A N 0.5964(6) 0.4030(6) 0.2057(5) 0.051(2) Uiso 0.55 1 d P A 1
N10A N 0.5283(6) 0.3795(6) 0.1807(5) 0.052(2) Uiso 0.55 1 d P A 1
C11A C 0.5084(8) 0.4278(9) 0.1248(8) 0.073(3) Uiso 0.55 1 d P A 1
H11A H 0.4649 0.4252 0.0964 0.087 Uiso 0.55 1 calc PR A 1
C12A C 0.5591(9) 0.4837(11) 0.1119(9) 0.086(4) Uiso 0.55 1 d P A 1
H12A H 0.5550 0.5250 0.0755 0.103 Uiso 0.55 1 calc PR A 1
C13A C 0.6189(8) 0.4670(8) 0.1644(8) 0.061(3) Uiso 0.55 1 d P A 1
H13A H 0.6620 0.4925 0.1695 0.074 Uiso 0.55 1 calc PR A 1
N3B N 0.6145(6) 0.2822(7) 0.3008(7) 0.045(3) Uiso 0.45 1 d P A 2
C4B C 0.6574(8) 0.3373(9) 0.2773(7) 0.049(3) Uiso 0.45 1 d P A 2
C5B C 0.7255(9) 0.3377(12) 0.3092(10) 0.073(4) Uiso 0.45 1 d P A 2
H5B H 0.7559 0.3772 0.2951 0.087 Uiso 0.45 1 calc PR A 2
C6B C 0.7459(11) 0.2835(14) 0.3580(11) 0.094(6) Uiso 0.45 1 d P A 2
H6B H 0.7926 0.2812 0.3773 0.112 Uiso 0.45 1 calc PR A 2
C7B C 0.7038(9) 0.2296(12) 0.3831(9) 0.067(4) Uiso 0.45 1 d P A 2
H7B H 0.7198 0.1919 0.4207 0.081 Uiso 0.45 1 calc PR A 2
C8B C 0.6389(8) 0.2312(10) 0.3531(8) 0.051(4) Uiso 0.45 1 d P A 2
N9B N 0.6265(7) 0.3874(8) 0.2195(7) 0.055(3) Uiso 0.45 1 d P A 2
N10B N 0.5602(7) 0.3791(7) 0.1932(6) 0.048(2) Uiso 0.45 1 d P A 2
C11B C 0.5446(10) 0.4340(11) 0.1405(9) 0.070(4) Uiso 0.45 1 d P A 2
H11B H 0.5012 0.4398 0.1125 0.084 Uiso 0.45 1 calc PR A 2
C12B C 0.5963(11) 0.4782(12) 0.1324(12) 0.074(5) Uiso 0.45 1 d P A 2
H12B H 0.5966 0.5218 0.0984 0.088 Uiso 0.45 1 calc PR A 2
C13B C 0.6539(11) 0.4508(12) 0.1836(10) 0.082(5) Uiso 0.45 1 d P A 2
H13B H 0.6989 0.4711 0.1906 0.099 Uiso 0.45 1 calc PR A 2
N14 N 0.5816(2) 0.1876(3) 0.3691(2) 0.0514(11) Uani 1 1 d . . .
N15 N 0.5156(2) 0.1919(3) 0.3355(2) 0.0482(10) Uani 1 1 d . A .
C16 C 0.4847(3) 0.1335(3) 0.3679(3) 0.0469(12) Uani 1 1 d . . .
H16 H 0.4381 0.1212 0.3555 0.056 Uiso 1 1 calc R A .
N17 N 0.5271(2) 0.0927(3) 0.4209(2) 0.0478(10) Uani 1 1 d . A .
C18 C 0.5862(3) 0.1271(4) 0.4193(3) 0.0552(14) Uani 1 1 d . A .
H18 H 0.6268 0.1115 0.4494 0.066 Uiso 1 1 calc R . .
N19 N 0.2496(2) 0.1630(3) 0.5518(3) 0.0553(12) Uani 1 1 d . . .
C20 C 0.1995(3) 0.2061(4) 0.5743(3) 0.0601(16) Uani 1 1 d . . .
C21 C 0.1325(3) 0.2039(5) 0.5405(4) 0.0724(19) Uani 1 1 d . . .
H21 H 0.0987 0.2357 0.5577 0.087 Uiso 1 1 calc R . .
C22 C 0.1173(4) 0.1529(6) 0.4805(5) 0.085(2) Uani 1 1 d . . .
H22 H 0.0721 0.1494 0.4563 0.102 Uiso 1 1 calc R . .
C23 C 0.1682(3) 0.1060(5) 0.4549(4) 0.0745(19) Uani 1 1 d . . .
H23 H 0.1588 0.0710 0.4140 0.089 Uiso 1 1 calc R . .
C24 C 0.2323(3) 0.1149(4) 0.4937(3) 0.0592(15) Uani 1 1 d . . .
N25 N 0.2203(3) 0.2553(4) 0.6353(3) 0.0669(15) Uani 1 1 d . . .
N26 N 0.1752(3) 0.3079(4) 0.6621(4) 0.0775(18) Uani 1 1 d . . .
C27 C 0.2128(5) 0.3476(6) 0.7157(5) 0.095(3) Uani 1 1 d . . .
H27 H 0.1961 0.3890 0.7441 0.115 Uiso 1 1 calc R . .
C28 C 0.2811(5) 0.3210(6) 0.7258(5) 0.099(3) Uani 1 1 d . . .
H28 H 0.3169 0.3394 0.7615 0.119 Uiso 1 1 calc R . .
C29 C 0.2843(4) 0.2630(5) 0.6730(4) 0.081(2) Uani 1 1 d . . .
H29 H 0.3233 0.2340 0.6643 0.097 Uiso 1 1 calc R . .
N30 N 0.2892(2) 0.0721(3) 0.4731(2) 0.0524(11) Uani 1 1 d . . .
N31 N 0.2822(3) 0.0168(4) 0.4166(3) 0.0635(14) Uani 1 1 d . . .
C32 C 0.3445(3) -0.0073(4) 0.4162(3) 0.0561(14) Uani 1 1 d . . .
H32 H 0.3562 -0.0459 0.3822 0.067 Uiso 1 1 calc R . .
N33 N 0.3915(2) 0.0277(3) 0.4686(2) 0.0456(10) Uani 1 1 d . . .
C34 C 0.3536(3) 0.0775(4) 0.5030(3) 0.0500(13) Uani 1 1 d . . .
H34 H 0.3705 0.1117 0.5429 0.060 Uiso 1 1 calc R . .
O35 O 0.5070(2) 0.0949(3) 0.5792(2) 0.0593(10) Uani 1 1 d D . .
H35A H 0.533(3) 0.140(3) 0.585(3) 0.089 Uiso 1 1 d D . .
H35B H 0.497(4) 0.086(4) 0.6225(19) 0.089 Uiso 1 1 d D . .
B36 B 0.3816(4) 0.0474(5) 0.7171(4) 0.079(2) Uani 1 1 d D . .
F37A F 0.4119(8) 0.0778(9) 0.6648(7) 0.075(4) Uiso 0.34 1 d PD B 1
F38A F 0.3108(5) 0.0361(8) 0.6863(8) 0.075(4) Uiso 0.34 1 d PD B 1
F39A F 0.3809(7) 0.1050(7) 0.7756(6) 0.064(3) Uiso 0.34 1 d PD B 1
F40A F 0.4080(6) -0.0307(7) 0.7376(9) 0.059(3) Uiso 0.34 1 d PD B 1
F37B F 0.4235(7) 0.1009(10) 0.6805(7) 0.067(4) Uiso 0.33 1 d PD B 2
F38B F 0.3378(10) 0.0049(12) 0.6591(9) 0.145(7) Uiso 0.33 1 d PD B 2
F39B F 0.3471(8) 0.0853(9) 0.7602(8) 0.090(4) Uiso 0.33 1 d PD B 2
F40B F 0.4240(9) -0.0102(11) 0.7565(9) 0.115(7) Uiso 0.33 1 d PD B 2
F37C F 0.4001(8) 0.1053(9) 0.6685(7) 0.065(4) Uiso 0.33 1 d PD B 3
F38C F 0.3153(6) 0.0489(11) 0.7179(11) 0.099(5) Uiso 0.33 1 d PD B 3
F39C F 0.4123(10) 0.0800(12) 0.7875(8) 0.133(7) Uiso 0.33 1 d PD B 3
F40C F 0.4064(9) -0.0314(8) 0.7110(10) 0.109(7) Uiso 0.33 1 d PD B 3
B41 B 0.5932(5) 0.2931(6) 0.5496(5) 0.107(4) Uani 1 1 d D . .
F42A F 0.6131(11) 0.3461(11) 0.5015(10) 0.135(6) Uiso 0.34 1 d PD C 1
F43A F 0.6349(8) 0.2164(9) 0.5483(9) 0.103(5) Uiso 0.34 1 d PD C 1
F44A F 0.6008(12) 0.3200(12) 0.6188(8) 0.149(7) Uiso 0.34 1 d PD C 1
F45A F 0.5291(7) 0.2605(12) 0.5247(11) 0.144(7) Uiso 0.34 1 d PD C 1
F42B F 0.5446(8) 0.2989(12) 0.4829(7) 0.112(5) Uiso 0.33 1 d PD C 2
F43B F 0.6432(7) 0.3435(9) 0.5485(10) 0.109(5) Uiso 0.33 1 d PD C 2
F44B F 0.5481(8) 0.3281(10) 0.5977(8) 0.118(5) Uiso 0.33 1 d PD C 2
F45B F 0.5993(7) 0.2105(7) 0.5656(7) 0.081(4) Uiso 0.33 1 d PD C 2
F42C F 0.5635(12) 0.3446(14) 0.4963(10) 0.160(9) Uiso 0.33 1 d PD C 3
F43C F 0.6406(6) 0.3456(8) 0.6001(7) 0.082(3) Uiso 0.33 1 d PD C 3
F44C F 0.5543(10) 0.2530(13) 0.5882(11) 0.152(7) Uiso 0.33 1 d PD C 3
F45C F 0.6447(9) 0.2459(13) 0.5231(12) 0.154(9) Uiso 0.33 1 d PD C 3
O46 O 0.2622(7) -0.0704(9) 0.5723(7) 0.108(4) Uiso 0.50 1 d P . .
C47A C 0.483(3) 0.7167(13) 0.250(4) 0.14(3) Uiso 0.30 1 d PD D 1
H47A H 0.4731 0.7323 0.2974 0.217 Uiso 0.30 1 calc PR D 1
H47B H 0.4433 0.7276 0.2138 0.217 Uiso 0.30 1 calc PR D 1
H47C H 0.5211 0.7496 0.2396 0.217 Uiso 0.30 1 calc PR D 1
N48 N 0.5000 0.6268(8) 0.2500 0.110(4) Uani 1 2 d SD . .
O49A O 0.4558(18) 0.578(2) 0.222(2) 0.087(11) Uiso 0.30 1 d PD . 1
O50A O 0.546(2) 0.601(3) 0.295(3) 0.13(3) Uiso 0.30 1 d PD . 1
C47B C 0.489(3) 0.7169(12) 0.237(3) 0.067(14) Uiso 0.20 1 d PD D 2
H47D H 0.5098 0.7342 0.1961 0.100 Uiso 0.20 1 calc PR D 2
H47E H 0.5081 0.7485 0.2795 0.100 Uiso 0.20 1 calc PR D 2
H47F H 0.4400 0.7279 0.2259 0.100 Uiso 0.20 1 calc PR D 2
O49B O 0.461(4) 0.576(3) 0.218(8) 0.18(6) Uiso 0.20 1 d PD . 2
O50B O 0.554(2) 0.604(4) 0.285(4) 0.11(3) Uiso 0.20 1 d PD . 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3A 1.913(9) . ?
Fe1 N10A 2.089(9) . ?
Fe1 N3B 2.324(12) . ?
Fe1 N10B 2.255(12) . ?
Fe1 N15 2.196(5) . ?
Fe2 N17 2.217(4) . ?
Fe2 N33 2.188(4) . ?
Fe2 O35 2.102(4) . ?
N3A C4A 1.355(15) . ?
N3A C8A 1.323(16) . ?
C4A C5A 1.404(18) . ?
C4A N9A 1.385(16) . ?
C5A H5A 0.9400 . ?
C5A C6A 1.38(2) . ?
C6A H6A 0.9400 . ?
C6A C7A 1.38(2) . ?
C7A H7A 0.9400 . ?
C7A C8A 1.392(18) . ?
C8A N14 1.474(13) . ?
N9A N10A 1.409(14) . ?
N9A C13A 1.395(16) . ?
N10A C11A 1.306(17) . ?
C11A H11A 0.9400 . ?
C11A C12A 1.39(2) . ?
C12A H12A 0.9400 . ?
C12A C13A 1.44(2) . ?
C13A H13A 0.9400 . ?
N3B C4B 1.346(17) . ?
N3B C8B 1.30(2) . ?
C4B C5B 1.39(2) . ?
C4B N9B 1.400(19) . ?
C5B H5B 0.9400 . ?
C5B C6B 1.27(3) . ?
C6B H6B 0.9400 . ?
C6B C7B 1.34(3) . ?
C7B H7B 0.9400 . ?
C7B C8B 1.32(2) . ?
C8B N14 1.409(15) . ?
N9B N10B 1.338(18) . ?
N9B C13B 1.37(2) . ?
N10B C11B 1.32(2) . ?
C11B H11B 0.9400 . ?
C11B C12B 1.28(3) . ?
C12B H12B 0.9400 . ?
C12B C13B 1.44(3) . ?
C13B H13B 0.9400 . ?
N14 N15 1.362(6) . ?
N14 C18 1.335(8) . ?
N15 C16 1.313(7) . ?
C16 H16 0.9400 . ?
C16 N17 1.357(7) . ?
N17 C18 1.303(7) . ?
C18 H18 0.9400 . ?
N19 C20 1.335(7) . ?
N19 C24 1.328(8) . ?
C20 C21 1.379(9) . ?
C20 N25 1.390(9) . ?
C21 H21 0.9400 . ?
C21 C22 1.378(11) . ?
C22 H22 0.9400 . ?
C22 C23 1.404(10) . ?
C23 H23 0.9400 . ?
C23 C24 1.368(9) . ?
C24 N30 1.428(7) . ?
N25 N26 1.380(7) . ?
N25 C29 1.357(9) . ?
N26 C27 1.310(11) . ?
C27 H27 0.9400 . ?
C27 C28 1.406(11) . ?
C28 H28 0.9400 . ?
C28 C29 1.361(11) . ?
C29 H29 0.9400 . ?
N30 N31 1.365(7) . ?
N30 C34 1.315(7) . ?
N31 C32 1.300(8) . ?
C32 H32 0.9400 . ?
C32 N33 1.358(7) . ?
N33 C34 1.331(7) . ?
C34 H34 0.9400 . ?
O35 H35A 0.88(2) . ?
O35 H35B 0.88(2) . ?
B36 F37A 1.324(12) . ?
B36 F38A 1.444(12) . ?
B36 F39A 1.429(11) . ?
B36 F40A 1.376(11) . ?
B36 F37B 1.442(12) . ?
B36 F38B 1.444(13) . ?
B36 F39B 1.292(12) . ?
B36 F40B 1.374(13) . ?
B36 F37C 1.385(12) . ?
B36 F38C 1.323(12) . ?
B36 F39C 1.456(13) . ?
B36 F40C 1.356(13) . ?
B41 F42A 1.340(13) . ?
B41 F43A 1.476(13) . ?
B41 F44A 1.349(13) . ?
B41 F45A 1.384(14) . ?
B41 F42B 1.451(13) . ?
B41 F43B 1.281(13) . ?
B41 F44B 1.482(13) . ?
B41 F45B 1.345(12) . ?
B41 F42C 1.348(14) . ?
B41 F43C 1.479(12) . ?
B41 F44C 1.309(14) . ?
B41 F45C 1.426(14) . ?
C47A N48 1.466(17) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C47A H47C 0.9700 . ?
N48 O49A 1.226(15) . ?
N48 O50A 1.215(17) . ?
C47B N48 1.463(17) . ?
C47B H47D 0.9700 . ?
C47B H47E 0.9700 . ?
C47B H47F 0.9700 . ?
N48 O49B 1.207(18) . ?
N48 O50B 1.215(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Fe1 N3A 167.8(6) 2_655 . ?
N3A Fe1 N3B 176.0(4) . 2_655 ?
N3A Fe1 N10A 79.8(4) . . ?
N3A Fe1 N10A 91.7(4) . 2_655 ?
N3A Fe1 N15 111.8(3) . 2_655 ?
N3A Fe1 N15 77.0(3) . . ?
N10A Fe1 N10A 91.8(5) 2_655 . ?
N10A Fe1 N10B 93.8(3) 2_655 . ?
N10A Fe1 N15 92.8(3) . 2_655 ?
N10A Fe1 N15 156.5(3) . . ?
N3B Fe1 N3B 175.6(6) 2_655 . ?
N10A Fe1 N3B 96.9(4) 2_655 . ?
N10A Fe1 N3B 86.2(4) . . ?
N10B Fe1 N3B 69.8(5) . . ?
N10B Fe1 N3B 113.2(4) 2_655 . ?
N10B Fe1 N10B 100.2(6) 2_655 . ?
N15 Fe1 N3B 70.3(3) . . ?
N15 Fe1 N3B 106.4(3) . 2_655 ?
N15 Fe1 N10B 97.0(3) . 2_655 ?
N15 Fe1 N10B 140.1(4) . . ?
N15 Fe1 N15 92.2(2) 2_655 . ?
N17 Fe2 N17 180.00 . 5_656 ?
N33 Fe2 N17 91.50(16) . . ?
N33 Fe2 N17 88.50(16) . 5_656 ?
N33 Fe2 N33 180.00 . 5_656 ?
O35 Fe2 N17 90.17(17) . . ?
O35 Fe2 N17 89.83(17) . 5_656 ?
O35 Fe2 N33 89.64(17) . . ?
O35 Fe2 N33 90.36(17) . 5_656 ?
O35 Fe2 O35 180.00 5_656 . ?
C4A N3A Fe1 120.4(9) . . ?
C8A N3A Fe1 122.3(8) . . ?
C8A N3A C4A 117.3(11) . . ?
N3A C4A C5A 122.2(13) . . ?
N3A C4A N9A 112.2(11) . . ?
N9A C4A C5A 125.6(12) . . ?
C4A C5A H5A 121.8 . . ?
C6A C5A C4A 116.5(13) . . ?
C6A C5A H5A 121.8 . . ?
C5A C6A H6A 118.4 . . ?
C7A C6A C5A 123.2(15) . . ?
C7A C6A H6A 118.4 . . ?
C6A C7A H7A 122.9 . . ?
C6A C7A C8A 114.3(14) . . ?
C8A C7A H7A 122.9 . . ?
N3A C8A C7A 126.2(12) . . ?
N3A C8A N14 115.2(9) . . ?
C7A C8A N14 118.6(11) . . ?
C4A N9A N10A 118.6(10) . . ?
C4A N9A C13A 128.5(13) . . ?
C13A N9A N10A 112.8(11) . . ?
N9A N10A Fe1 108.8(7) . . ?
C11A N10A Fe1 146.1(10) . . ?
C11A N10A N9A 105.0(10) . . ?
N10A C11A H11A 123.8 . . ?
N10A C11A C12A 112.3(15) . . ?
C12A C11A H11A 123.8 . . ?
C11A C12A H12A 126.1 . . ?
C11A C12A C13A 107.8(15) . . ?
C13A C12A H12A 126.1 . . ?
N9A C13A C12A 102.0(12) . . ?
N9A C13A H13A 129.0 . . ?
C12A C13A H13A 129.0 . . ?
C4B N3B Fe1 118.3(10) . . ?
C8B N3B Fe1 123.4(10) . . ?
C8B N3B C4B 118.2(13) . . ?
N3B C4B C5B 119.3(15) . . ?
N3B C4B N9B 113.5(13) . . ?
C5B C4B N9B 127.2(14) . . ?
C4B C5B H5B 120.7 . . ?
C6B C5B C4B 118.7(18) . . ?
C6B C5B H5B 120.7 . . ?
C5B C6B H6B 118.6 . . ?
C5B C6B C7B 123(2) . . ?
C7B C6B H6B 118.6 . . ?
C6B C7B H7B 121.1 . . ?
C8B C7B C6B 117.7(19) . . ?
C8B C7B H7B 121.1 . . ?
N3B C8B C7B 123.3(15) . . ?
N3B C8B N14 104.6(12) . . ?
C7B C8B N14 132.0(15) . . ?
N10B N9B C4B 120.7(12) . . ?
N10B N9B C13B 109.8(15) . . ?
C13B N9B C4B 129.4(14) . . ?
N9B N10B Fe1 117.3(8) . . ?
C11B N10B Fe1 134.6(13) . . ?
C11B N10B N9B 107.9(15) . . ?
N10B C11B H11B 124.5 . . ?
C12B C11B N10B 111.1(19) . . ?
C12B C11B H11B 124.5 . . ?
C11B C12B H12B 125.5 . . ?
C11B C12B C13B 109(2) . . ?
C13B C12B H12B 125.5 . . ?
N9B C13B C12B 102.2(17) . . ?
N9B C13B H13B 128.9 . . ?
C12B C13B H13B 128.9 . . ?
N15 N14 C8A 112.5(7) . . ?
N15 N14 C8B 129.1(8) . . ?
C18 N14 C8A 139.0(7) . . ?
C18 N14 C8B 122.6(8) . . ?
C18 N14 N15 108.1(4) . . ?
N14 N15 Fe1 112.4(3) . . ?
C16 N15 Fe1 143.6(4) . . ?
C16 N15 N14 104.0(4) . . ?
N15 C16 H16 123.4 . . ?
N15 C16 N17 113.1(5) . . ?
N17 C16 H16 123.4 . . ?
C16 N17 Fe2 128.0(4) . . ?
C18 N17 Fe2 127.9(4) . . ?
C18 N17 C16 103.7(5) . . ?
N14 C18 H18 124.4 . . ?
N17 C18 N14 111.1(5) . . ?
N17 C18 H18 124.4 . . ?
C24 N19 C20 116.5(5) . . ?
N19 C20 C21 124.0(7) . . ?
N19 C20 N25 114.2(6) . . ?
C21 C20 N25 121.8(6) . . ?
C20 C21 H21 121.5 . . ?
C22 C21 C20 117.1(6) . . ?
C22 C21 H21 121.5 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(7) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 122.4 . . ?
C24 C23 C22 115.2(7) . . ?
C24 C23 H23 122.4 . . ?
N19 C24 C23 126.1(6) . . ?
N19 C24 N30 112.6(5) . . ?
C23 C24 N30 121.3(6) . . ?
N26 N25 C20 121.0(6) . . ?
C29 N25 C20 127.3(5) . . ?
C29 N25 N26 111.6(6) . . ?
C27 N26 N25 104.2(6) . . ?
N26 C27 H27 123.9 . . ?
N26 C27 C28 112.1(7) . . ?
C28 C27 H27 123.9 . . ?
C27 C28 H28 127.3 . . ?
C29 C28 C27 105.4(8) . . ?
C29 C28 H28 127.3 . . ?
N25 C29 C28 106.6(6) . . ?
N25 C29 H29 126.7 . . ?
C28 C29 H29 126.7 . . ?
N31 N30 C24 122.1(5) . . ?
C34 N30 C24 128.0(5) . . ?
C34 N30 N31 109.9(5) . . ?
C32 N31 N30 102.6(5) . . ?
N31 C32 H32 122.6 . . ?
N31 C32 N33 114.9(5) . . ?
N33 C32 H32 122.6 . . ?
C32 N33 Fe2 130.1(4) . . ?
C34 N33 Fe2 127.1(4) . . ?
C34 N33 C32 102.4(5) . . ?
N30 C34 N33 110.2(5) . . ?
N30 C34 H34 124.9 . . ?
N33 C34 H34 124.9 . . ?
Fe2 O35 H35A 130(4) . . ?
Fe2 O35 H35B 122(4) . . ?
H35A O35 H35B 104(3) . . ?
F37A B36 F38A 106.5(10) . . ?
F37A B36 F39A 113.5(9) . . ?
F37A B36 F40A 109.6(10) . . ?
F39A B36 F38A 104.6(8) . . ?
F40A B36 F38A 107.6(9) . . ?
F40A B36 F39A 114.4(9) . . ?
F37B B36 F38B 104.0(10) . . ?
F39B B36 F37B 115.7(10) . . ?
F39B B36 F38B 111.7(11) . . ?
F39B B36 F40B 108.4(10) . . ?
F40B B36 F37B 107.2(10) . . ?
F40B B36 F38B 109.6(11) . . ?
F37C B36 F39C 104.1(10) . . ?
F38C B36 F37C 111.7(10) . . ?
F38C B36 F39C 104.7(10) . . ?
F38C B36 F40C 113.3(11) . . ?
F40C B36 F37C 114.5(11) . . ?
F40C B36 F39C 107.4(11) . . ?
F42A B41 F43A 105.9(11) . . ?
F42A B41 F44A 116.7(12) . . ?
F42A B41 F45A 111.6(12) . . ?
F44A B41 F43A 107.5(11) . . ?
F44A B41 F45A 113.1(12) . . ?
F45A B41 F43A 100.2(10) . . ?
F42B B41 F44B 96.7(10) . . ?
F43B B41 F42B 110.9(11) . . ?
F43B B41 F44B 109.1(11) . . ?
F43B B41 F45B 124.7(12) . . ?
F45B B41 F42B 106.1(10) . . ?
F45B B41 F44B 105.7(10) . . ?
F42C B41 F43C 106.8(12) . . ?
F42C B41 F45C 108.2(12) . . ?
F44C B41 F42C 118.5(13) . . ?
F44C B41 F43C 107.0(11) . . ?
F44C B41 F45C 117.6(13) . . ?
F45C B41 F43C 95.7(10) . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
N48 C47A H47A 109.5 . . ?
N48 C47A H47B 109.5 . . ?
N48 C47A H47C 109.5 . . ?
O49A N48 C47A 117.8(17) . . ?
O50A N48 C47A 118.6(19) . . ?
O50A N48 O49A 119.5(19) . . ?
N48 C47B H47D 109.5 . . ?
N48 C47B H47E 109.5 . . ?
N48 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
O49B N48 C47B 119(2) . . ?
O49B N48 O50B 121(2) . . ?
O50B N48 C47B 118.7(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O35 H35A F45A 0.88(2) 2.21(6) 2.88(2) 133(6) .
O35 H35A F45B 0.88(2) 1.82(3) 2.639(14) 156(6) .
O35 H35A F44C 0.88(2) 1.84(4) 2.675(19) 158(7) .
O35 H35B F37A 0.88(2) 1.99(5) 2.691(12) 136(6) .
O35 H35B F37B 0.88(2) 1.97(5) 2.725(13) 142(7) .
O35 H35B F37C 0.88(2) 2.26(6) 2.924(13) 132(6) .

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ig12c4mt
_database_code_depnum_ccdc_archive 'CCDC 1951382'
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
catena-Bis-[/m-{2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine}]-
bis [2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine]diaqua-di-iron(II)
tetrakis-tetrafluoroborate hydrate (2/1.34) nitromethane solvate
;
_chemical_formula_moiety         
'C40 H36 Fe2 N24 O2, 4(B F4), 1.34(H2 O), C H3 N O2'
_chemical_formula_sum            'C41 H41.68 B4 F16 Fe2 N25 O5.34'
_chemical_formula_weight         1429.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.9235(5)
_cell_length_b                   15.5984(5)
_cell_length_c                   18.6533(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.512(2)
_cell_angle_gamma                90.00
_cell_volume                     5699.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8702
_cell_measurement_temperature    200(2)
_cell_measurement_theta_min      4.71
_cell_measurement_theta_max      73.57
_exptl_absorpt_coefficient_mu    5.179
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2886
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19798
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.72
_diffrn_reflns_theta_min         3.62
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5316
_reflns_number_total             5714
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1611P)²+9.8584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2314
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains half a formula unit of the compound, with
 Fe1 lying on a crystallographic C₂ axis and Fe2 spanning and inversion
 centre. There are also two BF₄⁻ ions on general crystallographic sites;
 half a nitromethane molecule on a C₂ axis; and an additional lattice water
 site which was modelled as 2/3 occupied. This partial occupancy may be
 coupled to the disorder in anion B36-F40, which is close by.

 Two orientations of the 2-(pyrazolyl)pyridyl fragment of the unique bridging
 organic ligand were resolved, whose Fe---N bond lengths imply they correspond
 to low-spin and high-spin populations of Fe1. The occupancies of these 
 ligand orientations refined to 0.60 (low-spin):0.40 (high-spin), and
 they refined successfully without restraints. The F atoms of both anions are 
 also disordered over three equally occupied orientations. These were 
 treated with the refined restraints B---F = 1.38(2) Å and F...F = 2.25(2) Å. 

 All crystallographically ordered non-H atoms, including the 2/3 water site,
 were refined anisotropically and C-bound H atoms were placed in calculated 
 positions and refined using a riding model. The aqua ligand H atoms were 
 located in the Fourier map and refined, with fixed restraints O---H = 0.90(2), 
 H...H = 1.47(2) Å and the constraint Uiso{H} = 1.5xUeq{O}. The partial 
 water H atoms were not included in the model, but are accounted for in the 
 molecular weight and density calculations.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 B36-F37A = B36-F38A = B36-F39A = B36-F40A
 1.38055 with sigma of 0.02
 B36-F37B = B36-F38B = B36-F39B = B36-F40B
 1.38055 with sigma of 0.02
 B36-F37C = B36-F38C = B36-F39C = B36-F40C
 1.38055 with sigma of 0.02
 F37A-F38A = F37A-F39A = F37A-F40A = F38A-F39A = F38A-F40A = F39A-F40A
 2.254438 with sigma of 0.02
 F37B-F38B = F37B-F39B = F37B-F40B = F38B-F39B = F38B-F40B = F39B-F40B
 2.254438 with sigma of 0.02
 F37C-F38C = F37C-F39C = F37C-F40C = F38C-F39C = F38C-F40C = F39C-F40C
 2.254438 with sigma of 0.02
 B41-F42A = B41-F43A = B41-F44A = B41-F45A
 1.38055 with sigma of 0.02
 B41-F42B = B41-F43B = B41-F44B = B41-F45B
 1.38055 with sigma of 0.02
 B41-F42C = B41-F43C = B41-F44C = B41-F45C
 1.38055 with sigma of 0.02
 F42A-F43A = F42A-F44A = F42A-F45A = F43A-F44A = F43A-F45A = F44A-F45A
 2.254438 with sigma of 0.02
 F42B-F43B = F42B-F44B = F42B-F45B = F43B-F44B = F43B-F45B = F44B-F45B
 2.254438 with sigma of 0.02
 F42C-F43C = F42C-F44C = F42C-F45C = F43C-F44C = F43C-F45C = F44C-F45C
 2.254438 with sigma of 0.02
 O35-H35A = O35-H35B
 0.9 with sigma of 0.02
 H35A-H35B
 1.37 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: N3A(0.6) C4A(0.6) C5A(0.6) H5A(0.6) C6A(0.6) H6A(0.6) C7A(0.6)
 H7A(0.6) C8A(0.6) N9A(0.6) N10A(0.6) C11A(0.6) H11A(0.6) C12A(0.6) H12A(0.6)
 C13A(0.6) H13A(0.6) N3B(0.4) C4B(0.4) C5B(0.4) H5B(0.4) C6B(0.4) H6B(0.4)
 C7B(0.4) H7B(0.4) C8B(0.4) N9B(0.4) N10B(0.4) C11B(0.4) H11B(0.4) C12B(0.4)
 H12B(0.4) C13B(0.4) H13B(0.4) F37A(0.34) F38A(0.34) F39A(0.34) F40A(0.34)
 F37B(0.33) F38B(0.33) F39B(0.33) F40B(0.33) F37C(0.33) F38C(0.33) F39C(0.33)
 F40C(0.33) F42A(0.34) F43A(0.34) F44A(0.34) F45A(0.34) F42B(0.33) F43B(0.33)
 F44B(0.33) F45B(0.33) F42C(0.33) F43C(0.33) F44C(0.33) F45C(0.33) O46(0.67)
 H47A(0.5) H47B(0.5) H47C(0.5)
4.a Me refined with riding coordinates:
 C47(H47A,H47B,H47C)
4.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C7A(H7A), C11A(H11A), C12A(H12A), C13A(H13A), C5B(H5B),
 C6B(H6B), C7B(H7B), C11B(H11B), C12B(H12B), C13B(H13B), C16(H16), C18(H18),
 C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C32(H32), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.28664(5) 0.2500 0.0412(3) Uani 1 2 d S . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0373(2) Uani 1 2 d S . .
N3A N 0.5941(3) 0.2969(4) 0.2832(4) 0.0371(17) Uiso 0.60 1 d P A 1
C4A C 0.6293(4) 0.3559(5) 0.2540(4) 0.0409(15) Uiso 0.60 1 d P A 1
C5A C 0.6986(5) 0.3687(6) 0.2788(6) 0.056(2) Uiso 0.60 1 d P A 1
H5A H 0.7235 0.4099 0.2568 0.067 Uiso 0.60 1 calc PR A 1
C6A C 0.7298(5) 0.3193(7) 0.3364(7) 0.060(2) Uiso 0.60 1 d P A 1
H6A H 0.7773 0.3258 0.3541 0.072 Uiso 0.60 1 calc PR A 1
C7A C 0.6925(5) 0.2594(7) 0.3697(5) 0.054(2) Uiso 0.60 1 d P A 1
H7A H 0.7131 0.2274 0.4112 0.064 Uiso 0.60 1 calc PR A 1
C8A C 0.6249(4) 0.2497(6) 0.3392(5) 0.041(2) Uiso 0.60 1 d P A 1
N9A N 0.5886(4) 0.4003(4) 0.1980(3) 0.0442(14) Uiso 0.60 1 d P A 1
N10A N 0.5210(4) 0.3766(4) 0.1814(3) 0.0459(15) Uiso 0.60 1 d P A 1
C11A C 0.4947(5) 0.4268(5) 0.1285(4) 0.0547(16) Uiso 0.60 1 d P A 1
H11A H 0.4479 0.4255 0.1061 0.066 Uiso 0.60 1 calc PR A 1
C12A C 0.5423(5) 0.4831(6) 0.1077(5) 0.0599(18) Uiso 0.60 1 d P A 1
H12A H 0.5344 0.5247 0.0699 0.072 Uiso 0.60 1 calc PR A 1
C13A C 0.6046(5) 0.4649(5) 0.1544(5) 0.0531(16) Uiso 0.60 1 d P A 1
H13A H 0.6476 0.4914 0.1554 0.064 Uiso 0.60 1 calc PR A 1
N3B N 0.6071(6) 0.2855(7) 0.2984(7) 0.042(3) Uiso 0.40 1 d P A 2
C4B C 0.6482(6) 0.3433(7) 0.2737(6) 0.043(2) Uiso 0.40 1 d P A 2
C5B C 0.7138(8) 0.3546(10) 0.3024(10) 0.058(3) Uiso 0.40 1 d P A 2
H5B H 0.7410 0.3976 0.2857 0.070 Uiso 0.40 1 calc PR A 2
C6B C 0.7393(9) 0.2987(11) 0.3584(11) 0.074(5) Uiso 0.40 1 d P A 2
H6B H 0.7861 0.3032 0.3806 0.089 Uiso 0.40 1 calc PR A 2
C7B C 0.7004(8) 0.2381(11) 0.3829(9) 0.059(4) Uiso 0.40 1 d P A 2
H7B H 0.7191 0.1988 0.4202 0.071 Uiso 0.40 1 calc PR A 2
C8B C 0.6340(7) 0.2361(9) 0.3519(8) 0.045(4) Uiso 0.40 1 d P A 2
N9B N 0.6124(6) 0.3933(7) 0.2139(6) 0.049(2) Uiso 0.40 1 d P A 2
N10B N 0.5461(7) 0.3773(6) 0.1900(5) 0.047(2) Uiso 0.40 1 d P A 2
C11B C 0.5277(9) 0.4320(10) 0.1330(8) 0.068(3) Uiso 0.40 1 d P A 2
H11B H 0.4834 0.4343 0.1037 0.082 Uiso 0.40 1 calc PR A 2
C12B C 0.5763(9) 0.4790(9) 0.1239(9) 0.063(3) Uiso 0.40 1 d P A 2
H12B H 0.5738 0.5224 0.0878 0.075 Uiso 0.40 1 calc PR A 2
C13B C 0.6353(9) 0.4583(9) 0.1750(8) 0.068(3) Uiso 0.40 1 d P A 2
H13B H 0.6795 0.4830 0.1810 0.081 Uiso 0.40 1 calc PR A 2
N14 N 0.58024(15) 0.1879(2) 0.36576(18) 0.0441(7) Uani 1 1 d . . .
N15 N 0.51327(15) 0.1942(2) 0.33190(17) 0.0432(7) Uani 1 1 d . A .
C16 C 0.48269(18) 0.1364(3) 0.3655(2) 0.0419(8) Uani 1 1 d . . .
H16 H 0.4350 0.1255 0.3538 0.050 Uiso 1 1 calc R A .
N17 N 0.52523(16) 0.0936(2) 0.41846(17) 0.0433(7) Uani 1 1 d . A .
C18 C 0.58554(18) 0.1270(3) 0.4167(2) 0.0448(8) Uani 1 1 d . A .
H18 H 0.6269 0.1103 0.4473 0.054 Uiso 1 1 calc R . .
N19 N 0.24984(15) 0.1631(2) 0.55181(17) 0.0434(7) Uani 1 1 d . . .
C20 C 0.2006(2) 0.2063(3) 0.5747(2) 0.0473(8) Uani 1 1 d . . .
C21 C 0.1321(2) 0.2030(3) 0.5404(3) 0.0555(10) Uani 1 1 d . . .
H21 H 0.0980 0.2348 0.5584 0.067 Uiso 1 1 calc R . .
C22 C 0.1160(2) 0.1520(3) 0.4798(3) 0.0601(11) Uani 1 1 d . . .
H22 H 0.0700 0.1484 0.4550 0.072 Uiso 1 1 calc R . .
C23 C 0.1663(2) 0.1054(3) 0.4543(3) 0.0558(10) Uani 1 1 d . . .
H23 H 0.1562 0.0695 0.4125 0.067 Uiso 1 1 calc R . .
C24 C 0.23178(18) 0.1145(3) 0.4932(2) 0.0455(8) Uani 1 1 d . . .
N25 N 0.22228(16) 0.2570(2) 0.63628(19) 0.0491(8) Uani 1 1 d . . .
N26 N 0.17824(19) 0.3093(3) 0.6640(2) 0.0565(9) Uani 1 1 d . . .
C27 C 0.2169(3) 0.3495(3) 0.7184(3) 0.0639(12) Uani 1 1 d . . .
H27 H 0.2002 0.3908 0.7481 0.077 Uiso 1 1 calc R . .
C28 C 0.2853(3) 0.3246(4) 0.7275(3) 0.0672(12) Uani 1 1 d . . .
H28 H 0.3223 0.3446 0.7630 0.081 Uiso 1 1 calc R . .
C29 C 0.2874(2) 0.2652(3) 0.6743(3) 0.0588(11) Uani 1 1 d . . .
H29 H 0.3266 0.2353 0.6654 0.071 Uiso 1 1 calc R . .
N30 N 0.28814(15) 0.0712(2) 0.47195(17) 0.0435(7) Uani 1 1 d . . .
N31 N 0.28081(18) 0.0145(2) 0.4156(2) 0.0509(8) Uani 1 1 d . . .
C32 C 0.3432(2) -0.0098(3) 0.4150(2) 0.0468(8) Uani 1 1 d . . .
H32 H 0.3547 -0.0499 0.3809 0.056 Uiso 1 1 calc R . .
N33 N 0.39080(15) 0.0278(2) 0.46799(16) 0.0408(6) Uani 1 1 d . . .
C34 C 0.35404(18) 0.0782(2) 0.5023(2) 0.0423(8) Uani 1 1 d . . .
H34 H 0.3717 0.1140 0.5425 0.051 Uiso 1 1 calc R . .
O35 O 0.50723(16) 0.0984(2) 0.57812(16) 0.0539(7) Uani 1 1 d D . .
H35A H 0.536(3) 0.142(3) 0.584(3) 0.081 Uiso 1 1 d D . .
H35B H 0.494(3) 0.092(4) 0.6200(19) 0.081 Uiso 1 1 d D . .
B36 B 0.3830(3) 0.0503(4) 0.7186(3) 0.0627(13) Uani 1 1 d D . .
F37A F 0.4157(5) 0.0806(6) 0.6683(5) 0.054(2) Uiso 0.34 1 d PD B 1
F38A F 0.3113(4) 0.0394(5) 0.6883(5) 0.055(2) Uiso 0.34 1 d PD B 1
F39A F 0.3809(5) 0.1099(5) 0.7772(4) 0.0548(17) Uiso 0.34 1 d PD B 1
F40A F 0.4101(6) -0.0268(6) 0.7424(7) 0.056(2) Uiso 0.34 1 d PD B 1
F37B F 0.4193(5) 0.1072(7) 0.6778(5) 0.048(2) Uiso 0.33 1 d PD B 2
F38B F 0.3354(8) 0.0042(10) 0.6606(8) 0.133(6) Uiso 0.33 1 d PD B 2
F39B F 0.3482(6) 0.0866(7) 0.7595(6) 0.088(3) Uiso 0.33 1 d PD B 2
F40B F 0.4280(8) -0.0091(10) 0.7512(10) 0.124(7) Uiso 0.33 1 d PD B 2
F37C F 0.4020(6) 0.1029(8) 0.6659(6) 0.054(3) Uiso 0.33 1 d PD B 3
F38C F 0.3162(5) 0.0516(7) 0.7136(7) 0.073(3) Uiso 0.33 1 d PD B 3
F39C F 0.4093(6) 0.0913(7) 0.7875(5) 0.083(3) Uiso 0.33 1 d PD B 3
F40C F 0.4084(6) -0.0319(6) 0.7197(7) 0.067(3) Uiso 0.33 1 d PD B 3
B41 B 0.5987(3) 0.2933(3) 0.5504(3) 0.0652(13) Uani 1 1 d D . .
F42A F 0.6145(10) 0.3533(10) 0.5024(9) 0.144(6) Uiso 0.34 1 d PD C 1
F43A F 0.6411(6) 0.2211(7) 0.5455(7) 0.081(3) Uiso 0.34 1 d PD C 1
F44A F 0.6065(9) 0.3247(11) 0.6182(7) 0.136(5) Uiso 0.34 1 d PD C 1
F45A F 0.5335(6) 0.2640(10) 0.5220(9) 0.124(5) Uiso 0.34 1 d PD C 1
F42B F 0.5460(6) 0.2967(10) 0.4892(6) 0.096(4) Uiso 0.33 1 d PD C 2
F43B F 0.6470(7) 0.3459(10) 0.5575(11) 0.137(6) Uiso 0.33 1 d PD C 2
F44B F 0.5538(7) 0.3134(9) 0.6055(7) 0.105(4) Uiso 0.33 1 d PD C 2
F45B F 0.6091(4) 0.2077(4) 0.5640(4) 0.0569(17) Uiso 0.33 1 d PD C 2
F42C F 0.5616(7) 0.3343(10) 0.4958(7) 0.104(4) Uiso 0.33 1 d PD C 3
F43C F 0.6421(4) 0.3542(5) 0.5966(5) 0.0608(18) Uiso 0.33 1 d PD C 3
F44C F 0.5693(9) 0.2475(12) 0.5963(9) 0.155(7) Uiso 0.33 1 d PD C 3
F45C F 0.6515(6) 0.2480(9) 0.5231(7) 0.098(4) Uiso 0.33 1 d PD C 3
O46 O 0.2641(4) -0.0647(5) 0.5746(5) 0.105(2) Uani 0.67 1 d P . .
C47 C 0.5000 0.7198(7) 0.2500 0.111(4) Uani 1 2 d S . .
H47A H 0.4578 0.7408 0.2197 0.167 Uiso 0.50 1 calc PR . .
H47B H 0.5393 0.7408 0.2303 0.167 Uiso 0.50 1 calc PR . .
H47C H 0.5029 0.7408 0.3000 0.167 Uiso 0.50 1 calc PR . .
N48 N 0.5000 0.6271(5) 0.2500 0.0701(15) Uani 1 2 d S . .
O49 O 0.4512(3) 0.5895(4) 0.2156(3) 0.1063(16) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3A 1.872(7) . ?
Fe1 N10A 1.994(6) . ?
Fe1 N3B 2.159(12) . ?
Fe1 N10B 2.114(11) . ?
Fe1 N15 2.082(3) . ?
Fe2 N17 2.230(3) . ?
Fe2 N33 2.192(3) . ?
Fe2 O35 2.103(3) . ?
N3A C4A 1.332(9) . ?
N3A C8A 1.332(12) . ?
C4A C5A 1.388(12) . ?
C4A N9A 1.384(10) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.375(14) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.406(15) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.371(13) . ?
C8A N14 1.459(9) . ?
N9A N10A 1.376(9) . ?
N9A C13A 1.369(10) . ?
N10A C11A 1.294(11) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.400(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.408(12) . ?
C13A H13A 0.9500 . ?
N3B C4B 1.354(15) . ?
N3B C8B 1.297(18) . ?
C4B C5B 1.331(19) . ?
C4B N9B 1.439(15) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.38(2) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.35(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.34(2) . ?
C8B N14 1.372(13) . ?
N9B N10B 1.339(16) . ?
N9B C13B 1.372(18) . ?
N10B C11B 1.361(18) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.25(2) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.41(2) . ?
C13B H13B 0.9500 . ?
N14 N15 1.372(4) . ?
N14 C18 1.334(5) . ?
N15 C16 1.310(5) . ?
C16 H16 0.9500 . ?
C16 N17 1.355(5) . ?
N17 C18 1.316(5) . ?
C18 H18 0.9500 . ?
N19 C20 1.323(5) . ?
N19 C24 1.325(5) . ?
C20 C21 1.398(6) . ?
C20 N25 1.397(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(6) . ?
C24 N30 1.427(5) . ?
N25 N26 1.367(5) . ?
N25 C29 1.367(6) . ?
N26 C27 1.315(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(7) . ?
C29 H29 0.9500 . ?
N30 N31 1.361(5) . ?
N30 C34 1.336(5) . ?
N31 C32 1.302(5) . ?
C32 H32 0.9500 . ?
C32 N33 1.370(5) . ?
N33 C34 1.317(5) . ?
C34 H34 0.9500 . ?
O35 H35A 0.88(2) . ?
O35 H35B 0.88(2) . ?
B36 F37A 1.323(9) . ?
B36 F38A 1.448(9) . ?
B36 F39A 1.440(9) . ?
B36 F40A 1.359(9) . ?
B36 F37B 1.446(9) . ?
B36 F38B 1.488(12) . ?
B36 F39B 1.256(10) . ?
B36 F40B 1.354(12) . ?
B36 F37C 1.385(10) . ?
B36 F38C 1.318(10) . ?
B36 F39C 1.444(10) . ?
B36 F40C 1.378(10) . ?
B41 F42A 1.370(13) . ?
B41 F43A 1.421(10) . ?
B41 F44A 1.339(12) . ?
B41 F45A 1.388(12) . ?
B41 F42B 1.404(11) . ?
B41 F43B 1.252(12) . ?
B41 F44B 1.515(11) . ?
B41 F45B 1.369(9) . ?
B41 F42C 1.311(11) . ?
B41 F43C 1.456(9) . ?
B41 F44C 1.331(12) . ?
B41 F45C 1.434(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 N48 1.447(12) . ?
N48 O49 1.213(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Fe1 N3A 170.2(4) . 2_655 ?
N3A Fe1 N3B 173.2(3) . 2_655 ?
N3A Fe1 N10A 92.4(3) . 2_655 ?
N3A Fe1 N10A 80.6(3) . . ?
N3A Fe1 N15 80.3(2) . . ?
N3A Fe1 N15 106.7(2) . 2_655 ?
N10A Fe1 N10A 90.6(4) . 2_655 ?
N10A Fe1 N10B 91.8(3) 2_655 . ?
N10A Fe1 N15 160.8(2) . . ?
N10A Fe1 N15 91.7(2) . 2_655 ?
N3B Fe1 N3B 179.1(6) . 2_655 ?
N10A Fe1 N3B 88.1(4) . . ?
N10A Fe1 N3B 92.6(3) 2_655 . ?
N10B Fe1 N3B 74.7(5) . . ?
N10B Fe1 N3B 106.0(4) . 2_655 ?
N10B Fe1 N10B 96.1(5) . 2_655 ?
N15 Fe1 N3B 106.5(3) . 2_655 ?
N15 Fe1 N3B 72.8(3) . . ?
N15 Fe1 N10B 147.4(4) . . ?
N15 Fe1 N10B 94.8(3) . 2_655 ?
N15 Fe1 N15 92.32(17) 2_655 . ?
N17 Fe2 N17 180.00 5_656 . ?
N33 Fe2 N17 88.80(12) . 5_656 ?
N33 Fe2 N17 91.20(11) . . ?
N33 Fe2 N33 180.00 5_656 . ?
O35 Fe2 N17 89.97(12) . . ?
O35 Fe2 N17 90.03(12) . 5_656 ?
O35 Fe2 N33 90.94(12) . 5_656 ?
O35 Fe2 N33 89.06(12) . . ?
O35 Fe2 O35 180.00 . 5_656 ?
C4A N3A Fe1 119.6(6) . . ?
C4A N3A C8A 120.1(7) . . ?
C8A N3A Fe1 120.2(5) . . ?
N3A C4A C5A 121.9(9) . . ?
N3A C4A N9A 112.1(7) . . ?
N9A C4A C5A 126.1(8) . . ?
C4A C5A H5A 121.3 . . ?
C6A C5A C4A 117.4(8) . . ?
C6A C5A H5A 121.3 . . ?
C5A C6A H6A 119.4 . . ?
C5A C6A C7A 121.1(9) . . ?
C7A C6A H6A 119.4 . . ?
C6A C7A H7A 121.7 . . ?
C8A C7A C6A 116.6(10) . . ?
C8A C7A H7A 121.7 . . ?
N3A C8A C7A 122.7(9) . . ?
N3A C8A N14 114.1(7) . . ?
C7A C8A N14 123.1(9) . . ?
N10A N9A C4A 116.7(6) . . ?
C13A N9A C4A 130.5(8) . . ?
C13A N9A N10A 112.8(7) . . ?
N9A N10A Fe1 110.9(5) . . ?
C11A N10A Fe1 144.2(7) . . ?
C11A N10A N9A 104.7(7) . . ?
N10A C11A H11A 123.5 . . ?
N10A C11A C12A 112.9(9) . . ?
C12A C11A H11A 123.5 . . ?
C11A C12A H12A 127.2 . . ?
C11A C12A C13A 105.5(8) . . ?
C13A C12A H12A 127.2 . . ?
N9A C13A C12A 104.1(8) . . ?
N9A C13A H13A 128.0 . . ?
C12A C13A H13A 128.0 . . ?
C4B N3B Fe1 117.7(10) . . ?
C8B N3B Fe1 124.4(9) . . ?
C8B N3B C4B 117.8(12) . . ?
N3B C4B N9B 112.3(11) . . ?
C5B C4B N3B 124.2(14) . . ?
C5B C4B N9B 123.5(12) . . ?
C4B C5B H5B 122.6 . . ?
C4B C5B C6B 114.8(14) . . ?
C6B C5B H5B 122.6 . . ?
C5B C6B H6B 118.7 . . ?
C7B C6B C5B 122.7(16) . . ?
C7B C6B H6B 118.7 . . ?
C6B C7B H7B 121.6 . . ?
C8B C7B C6B 116.7(17) . . ?
C8B C7B H7B 121.6 . . ?
N3B C8B C7B 123.7(13) . . ?
N3B C8B N14 104.0(11) . . ?
C7B C8B N14 132.2(14) . . ?
N10B N9B C4B 118.5(10) . . ?
N10B N9B C13B 111.4(13) . . ?
C13B N9B C4B 130.2(12) . . ?
N9B N10B Fe1 116.5(7) . . ?
N9B N10B C11B 104.6(12) . . ?
C11B N10B Fe1 138.8(11) . . ?
N10B C11B H11B 124.2 . . ?
C12B C11B N10B 111.6(16) . . ?
C12B C11B H11B 124.2 . . ?
C11B C12B H12B 124.9 . . ?
C11B C12B C13B 110.2(16) . . ?
C13B C12B H12B 124.9 . . ?
N9B C13B C12B 102.2(13) . . ?
N9B C13B H13B 128.9 . . ?
C12B C13B H13B 128.9 . . ?
N15 N14 C8A 113.6(5) . . ?
N15 N14 C8B 127.0(7) . . ?
C18 N14 C8A 137.6(5) . . ?
C18 N14 C8B 124.2(7) . . ?
C18 N14 N15 108.8(3) . . ?
N14 N15 Fe1 111.7(2) . . ?
C16 N15 Fe1 145.1(3) . . ?
C16 N15 N14 103.3(3) . . ?
N15 C16 H16 123.1 . . ?
N15 C16 N17 113.9(3) . . ?
N17 C16 H16 123.1 . . ?
C16 N17 Fe2 129.1(2) . . ?
C18 N17 Fe2 126.7(3) . . ?
C18 N17 C16 103.8(3) . . ?
N14 C18 H18 124.9 . . ?
N17 C18 N14 110.3(3) . . ?
N17 C18 H18 124.9 . . ?
C20 N19 C24 116.8(3) . . ?
N19 C20 C21 123.6(4) . . ?
N19 C20 N25 114.6(4) . . ?
N25 C20 C21 121.8(4) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 C20 117.4(4) . . ?
C22 C21 H21 121.3 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 122.1 . . ?
C24 C23 C22 115.9(4) . . ?
C24 C23 H23 122.1 . . ?
N19 C24 C23 125.6(4) . . ?
N19 C24 N30 113.0(3) . . ?
C23 C24 N30 121.4(4) . . ?
N26 N25 C20 121.7(3) . . ?
C29 N25 C20 127.0(3) . . ?
C29 N25 N26 111.2(4) . . ?
C27 N26 N25 104.5(4) . . ?
N26 C27 H27 123.8 . . ?
N26 C27 C28 112.5(4) . . ?
C28 C27 H27 123.8 . . ?
C27 C28 H28 127.5 . . ?
C29 C28 C27 105.0(5) . . ?
C29 C28 H28 127.5 . . ?
N25 C29 H29 126.6 . . ?
C28 C29 N25 106.8(4) . . ?
C28 C29 H29 126.6 . . ?
N31 N30 C24 122.9(3) . . ?
C34 N30 C24 127.3(3) . . ?
C34 N30 N31 109.8(3) . . ?
C32 N31 N30 103.2(3) . . ?
N31 C32 H32 123.0 . . ?
N31 C32 N33 113.9(4) . . ?
N33 C32 H32 123.0 . . ?
C32 N33 Fe2 129.3(3) . . ?
C34 N33 Fe2 126.7(3) . . ?
C34 N33 C32 103.4(3) . . ?
N30 C34 H34 125.2 . . ?
N33 C34 N30 109.7(3) . . ?
N33 C34 H34 125.2 . . ?
Fe2 O35 H35A 128(4) . . ?
Fe2 O35 H35B 123(4) . . ?
H35A O35 H35B 105(3) . . ?
F37A B36 F38A 110.0(7) . . ?
F37A B36 F39A 113.2(7) . . ?
F37A B36 F40A 109.3(7) . . ?
F39A B36 F38A 102.1(6) . . ?
F40A B36 F38A 109.1(7) . . ?
F40A B36 F39A 112.9(7) . . ?
F37B B36 F38B 103.1(8) . . ?
F39B B36 F37B 115.4(8) . . ?
F39B B36 F38B 108.1(9) . . ?
F39B B36 F40B 115.4(10) . . ?
F40B B36 F37B 107.7(9) . . ?
F40B B36 F38B 106.1(10) . . ?
F37C B36 F39C 105.5(8) . . ?
F38C B36 F37C 110.2(7) . . ?
F38C B36 F39C 104.7(7) . . ?
F38C B36 F40C 112.2(8) . . ?
F40C B36 F37C 114.5(8) . . ?
F40C B36 F39C 109.1(7) . . ?
F42A B41 F43A 106.8(9) . . ?
F42A B41 F45A 106.7(10) . . ?
F44A B41 F42A 111.5(10) . . ?
F44A B41 F43A 112.5(9) . . ?
F44A B41 F45A 114.8(10) . . ?
F45A B41 F43A 103.9(8) . . ?
F42B B41 F44B 95.5(8) . . ?
F43B B41 F42B 120.5(11) . . ?
F43B B41 F44B 109.3(10) . . ?
F43B B41 F45B 122.2(9) . . ?
F45B B41 F42B 104.6(8) . . ?
F45B B41 F44B 99.4(7) . . ?
F42C B41 F43C 109.4(8) . . ?
F42C B41 F44C 120.6(11) . . ?
F42C B41 F45C 108.1(9) . . ?
F44C B41 F43C 104.6(9) . . ?
F44C B41 F45C 113.6(10) . . ?
F45C B41 F43C 97.9(7) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N48 C47 H47A 109.5 . . ?
N48 C47 H47B 109.5 . . ?
N48 C47 H47C 109.5 . . ?
O49 N48 C47 118.8(4) . . ?
O49 N48 O49 122.3(9) . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O35 H35A F45A 0.88(2) 2.22(5) 2.870(17) 130(5) .
O35 H35A F45B 0.88(2) 1.88(3) 2.700(9) 154(5) .
O35 H35A F44C 0.88(2) 1.77(3) 2.628(17) 163(6) .
O35 H35B F37A 0.88(2) 1.94(4) 2.711(8) 146(5) .
O35 H35B F37B 0.88(2) 2.00(4) 2.780(9) 148(6) .
O35 H35B F37C 0.88(2) 2.16(4) 2.886(10) 140(5) .

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ig12c4rt
_database_code_depnum_ccdc_archive 'CCDC 1951384'
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-10-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
catena-Bis-[/m-{2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine}]-
bis [2-(pyrazol-1-yl)-6-(1,2,4-triazol-1-yl)pyridine]diaqua-di-iron(II)
tetrakis-tetrafluoroborate hydrate (2/0.66) nitromethane solvate
;
_chemical_formula_moiety         
'C40 H36 Fe2 N24 O2, 4(B F4), 0.66(H2 O), C H3 N O2'
_chemical_formula_sum            'C41 H40.32 B4 F16 Fe2 N25 O4.66'
_chemical_formula_weight         1416.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.9010(5)
_cell_length_b                   15.9683(4)
_cell_length_c                   18.7282(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.397(3)
_cell_angle_gamma                90.00
_cell_volume                     5871.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7325
_cell_measurement_temperature    290(2)
_cell_measurement_theta_min      4.43
_cell_measurement_theta_max      73.40
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2858
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19128
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.87
_diffrn_reflns_theta_min         4.09
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 5.3095
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_gt                5051
_reflns_number_total             5822
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0834
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1571P)²+6.4738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2454
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 The asymmetric unit contains half a formula unit of the compound, with
 Fe1 lying on a crystallographic C₂ axis and Fe2 spanning and inversion
 centre. There are also two BF₄⁻ ions on general crystallographic sites;
 half a nitromethane molecule on a C₂ axis; and an additional lattice water
 site which was modelled as 1/3 occupied. This occupancy is lower than 
 observed in the 200 K and 150 K refinements from the same crystal.

 Two orientations of the 2-(pyrazolyl)pyridyl fragment of the unique bridging
 organic ligand were resolved, whose Fe---N bond lengths imply they correspond
 to low-spin and high-spin populations of Fe1. The occupancy ratio of these 
 ligand orientations refined to 0.51 (low-spin):0.49 (high-spin), and they refined 
 successfully without restraints. The F atoms of both anions are also disordered 
 over three equally occupied orientations. These were treated with the refined 
 restraints B---F = 1.38(2) Å and F...F = 2.25(2) Å. Lastly, the nitromethane 
 half-molecule is disordered over two sites, which share a common N atom lying on 
 the crystallographic C₂ axis. This was treated with the fixed restraints 
 C---N = 1.45(2), N---O = 1.22(2), O...O = 2.09(2) and C...O = 2.30(2) Å. 

 All crystallographically ordered non-H atoms, including the common N atom
 from the disordered nitromethane half-molecule, were refined anisotropically 
 and C-bound H atoms were placed in calculated positions and refined using a 
 riding model. The aqua ligand H atoms were located in the Fourier map and 
 refined, with fixed restraints O---H = 0.90(2), H...H = 1.47(2) Å and the 
 constraint Uiso{H} = 1.5xUeq{O}. The partial water H atoms were not 
 included in the model, but are accounted for in the molecular weight and 
 density calculations. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 B36-F37A = B36-F38A = B36-F39A = B36-F40A
 1.37971 with sigma of 0.02
 B36-F37B = B36-F38B = B36-F39B = B36-F40B
 1.37971 with sigma of 0.02
 B36-F37C = B36-F38C = B36-F39C = B36-F40C
 1.37971 with sigma of 0.02
 F37A-F38A = F37A-F39A = F37A-F40A = F38A-F39A = F38A-F40A = F39A-F40A
 2.253066 with sigma of 0.02
 F37B-F38B = F37B-F39B = F37B-F40B = F38B-F39B = F38B-F40B = F39B-F40B
 2.253066 with sigma of 0.02
 F37C-F38C = F37C-F39C = F37C-F40C = F38C-F39C = F38C-F40C = F39C-F40C
 2.253066 with sigma of 0.02
 B41-F42A = B41-F43A = B41-F44A = B41-F45A
 1.37971 with sigma of 0.02
 B41-F42B = B41-F43B = B41-F44B = B41-F45B
 1.37971 with sigma of 0.02
 B41-F42C = B41-F43C = B41-F44C = B41-F45C
 1.37971 with sigma of 0.02
 F42A-F43A = F42A-F44A = F42A-F45A = F43A-F44A = F43A-F45A = F44A-F45A
 2.253066 with sigma of 0.02
 F42B-F43B = F42B-F44B = F42B-F45B = F43B-F44B = F43B-F45B = F44B-F45B
 2.253066 with sigma of 0.02
 F42C-F43C = F42C-F44C = F42C-F45C = F43C-F44C = F43C-F45C = F44C-F45C
 2.253066 with sigma of 0.02
 O35-H35A = O35-H35B
 0.9 with sigma of 0.02
 H35A-H35B
 1.37 with sigma of 0.02
 C47A-N48 = C47B-N48
 1.45 with sigma of 0.02
 N48-O49A = N48-O50A = N48-O49B = N48-O50B
 1.22 with sigma of 0.02
 O49A-O50A = O49B-O50B
 2.09 with sigma of 0.02
 C47A-O49A = C47A-O50A = C47B-O49B = C47B-O50B
 2.3 with sigma of 0.02
3. Others
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Fixed Sof: N3A(0.51) C4A(0.51) C5A(0.51) H5A(0.51) C6A(0.51) H6A(0.51)
 C7A(0.51) H7A(0.51) C8A(0.51) N9A(0.51) N10A(0.51) C11A(0.51) H11A(0.51)
 C12A(0.51) H12A(0.51) C13A(0.51) H13A(0.51) N3B(0.49) C4B(0.49) C5B(0.49)
 H5B(0.49) C6B(0.49) H6B(0.49) C7B(0.49) H7B(0.49) C8B(0.49) N9B(0.49)
 N10B(0.49) C11B(0.49) H11B(0.49) C12B(0.49) H12B(0.49) C13B(0.49) H13B(0.49)
 F37A(0.34) F38A(0.34) F39A(0.34) F40A(0.34) F37B(0.33) F38B(0.33) F39B(0.33)
 F40B(0.33) F37C(0.33) F38C(0.33) F39C(0.33) F40C(0.33) F42A(0.34) F43A(0.34)
 F44A(0.34) F45A(0.34) F42B(0.33) F43B(0.33) F44B(0.33) F45B(0.33) F42C(0.33)
 F43C(0.33) F44C(0.33) F45C(0.33) O46(0.33) C47A(0.3) H47A(0.3) H47B(0.3)
 H47C(0.3) O49A(0.3) O50A(0.3) C47B(0.2) H47D(0.2) H47E(0.2) H47F(0.2)
 O49B(0.2) O50B(0.2)
4.a Me refined with riding coordinates:
 C47A(H47A,H47B,H47C)
4.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C7A(H7A), C11A(H11A), C12A(H12A), C13A(H13A), C5B(H5B),
 C6B(H6B), C7B(H7B), C11B(H11B), C12B(H12B), C13B(H13B), C16(H16), C18(H18),
 C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C32(H32), C34(H34)
4.c Idealised Me refined as rotating group:
 C47B(H47D,H47E,H47F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.28695(5) 0.2500 0.0632(3) Uani 1 2 d S . .
Fe2 Fe 0.5000 0.0000 0.5000 0.0506(3) Uani 1 2 d S . .
N3A N 0.5958(4) 0.2990(5) 0.2898(4) 0.055(2) Uiso 0.51 1 d P A 1
C4A C 0.6344(5) 0.3554(6) 0.2636(6) 0.062(2) Uiso 0.51 1 d P A 1
C5A C 0.7025(6) 0.3693(8) 0.2940(6) 0.080(3) Uiso 0.51 1 d P A 1
H5A H 0.7293 0.4080 0.2743 0.096 Uiso 0.51 1 calc PR A 1
C6A C 0.7286(8) 0.3222(10) 0.3558(9) 0.097(4) Uiso 0.51 1 d P A 1
H6A H 0.7727 0.3321 0.3795 0.116 Uiso 0.51 1 calc PR A 1
C7A C 0.6905(6) 0.2630(9) 0.3807(7) 0.081(3) Uiso 0.51 1 d P A 1
H7A H 0.7079 0.2303 0.4205 0.097 Uiso 0.51 1 calc PR A 1
C8A C 0.6253(5) 0.2527(8) 0.3455(6) 0.061(3) Uiso 0.51 1 d P A 1
N9A N 0.5988(5) 0.4000(5) 0.2054(4) 0.0620(18) Uiso 0.51 1 d P A 1
N10A N 0.5305(5) 0.3773(5) 0.1805(5) 0.071(2) Uiso 0.51 1 d P A 1
C11A C 0.5112(7) 0.4265(7) 0.1262(7) 0.083(3) Uiso 0.51 1 d P A 1
H11A H 0.4680 0.4254 0.0983 0.100 Uiso 0.51 1 calc PR A 1
C12A C 0.5641(9) 0.4830(9) 0.1139(8) 0.095(3) Uiso 0.51 1 d P A 1
H12A H 0.5613 0.5240 0.0782 0.114 Uiso 0.51 1 calc PR A 1
C13A C 0.6199(7) 0.4648(7) 0.1653(8) 0.077(2) Uiso 0.51 1 d P A 1
H13A H 0.6624 0.4904 0.1717 0.092 Uiso 0.51 1 calc PR A 1
N3B N 0.6116(4) 0.2843(5) 0.3004(5) 0.053(2) Uiso 0.49 1 d P A 2
C4B C 0.6548(5) 0.3380(6) 0.2783(5) 0.057(2) Uiso 0.49 1 d P A 2
C5B C 0.7220(7) 0.3409(9) 0.3075(8) 0.083(3) Uiso 0.49 1 d P A 2
H5B H 0.7511 0.3799 0.2920 0.100 Uiso 0.49 1 calc PR A 2
C6B C 0.7434(7) 0.2878(9) 0.3573(8) 0.090(3) Uiso 0.49 1 d P A 2
H6B H 0.7895 0.2877 0.3769 0.108 Uiso 0.49 1 calc PR A 2
C7B C 0.7017(6) 0.2320(8) 0.3824(6) 0.073(3) Uiso 0.49 1 d P A 2
H7B H 0.7182 0.1947 0.4193 0.087 Uiso 0.49 1 calc PR A 2
C8B C 0.6358(5) 0.2323(7) 0.3523(5) 0.057(3) Uiso 0.49 1 d P A 2
N9B N 0.6232(5) 0.3889(6) 0.2194(5) 0.065(2) Uiso 0.49 1 d P A 2
N10B N 0.5554(5) 0.3776(5) 0.1922(5) 0.0608(19) Uiso 0.49 1 d P A 2
C11B C 0.5403(7) 0.4341(7) 0.1398(6) 0.074(3) Uiso 0.49 1 d P A 2
H11B H 0.4971 0.4421 0.1132 0.089 Uiso 0.49 1 calc PR A 2
C12B C 0.5959(8) 0.4782(9) 0.1303(9) 0.086(3) Uiso 0.49 1 d P A 2
H12B H 0.5985 0.5189 0.0953 0.103 Uiso 0.49 1 calc PR A 2
C13B C 0.6482(8) 0.4511(8) 0.1827(7) 0.083(3) Uiso 0.49 1 d P A 2
H13B H 0.6925 0.4718 0.1911 0.099 Uiso 0.49 1 calc PR A 2
N14 N 0.58145(16) 0.1861(2) 0.36940(19) 0.0606(8) Uani 1 1 d . . .
N15 N 0.51588(16) 0.1907(2) 0.33574(18) 0.0573(7) Uani 1 1 d . A .
C16 C 0.48486(19) 0.1334(2) 0.3682(2) 0.0579(8) Uani 1 1 d . . .
H16 H 0.4386 0.1221 0.3563 0.069 Uiso 1 1 calc R A .
N17 N 0.52704(16) 0.0923(2) 0.42111(18) 0.0577(7) Uani 1 1 d . A .
C18 C 0.5867(2) 0.1266(3) 0.4192(2) 0.0648(10) Uani 1 1 d . A .
H18 H 0.6270 0.1112 0.4488 0.078 Uiso 1 1 calc R . .
N19 N 0.24943(18) 0.1626(2) 0.5515(2) 0.0658(9) Uani 1 1 d . . .
C20 C 0.2000(2) 0.2061(3) 0.5739(3) 0.0707(11) Uani 1 1 d . . .
C21 C 0.1327(3) 0.2036(4) 0.5398(3) 0.0828(14) Uani 1 1 d . . .
H21 H 0.0994 0.2357 0.5563 0.099 Uiso 1 1 calc R . .
C22 C 0.1172(3) 0.1521(5) 0.4812(4) 0.0975(18) Uani 1 1 d . . .
H22 H 0.0724 0.1483 0.4577 0.117 Uiso 1 1 calc R . .
C23 C 0.1680(2) 0.1051(4) 0.4562(3) 0.0878(15) Uani 1 1 d . . .
H23 H 0.1587 0.0701 0.4161 0.105 Uiso 1 1 calc R . .
C24 C 0.2324(2) 0.1140(3) 0.4947(3) 0.0679(10) Uani 1 1 d . . .
N25 N 0.2208(2) 0.2564(3) 0.6341(2) 0.0761(11) Uani 1 1 d . . .
N26 N 0.1761(2) 0.3086(3) 0.6607(3) 0.0872(13) Uani 1 1 d . . .
C27 C 0.2133(4) 0.3475(4) 0.7144(4) 0.1016(19) Uani 1 1 d . . .
H27 H 0.1964 0.3873 0.7430 0.122 Uiso 1 1 calc R . .
C28 C 0.2821(4) 0.3223(5) 0.7242(4) 0.109(2) Uani 1 1 d . . .
H28 H 0.3177 0.3413 0.7587 0.131 Uiso 1 1 calc R . .
C29 C 0.2846(3) 0.2651(4) 0.6729(3) 0.0933(17) Uani 1 1 d . . .
H29 H 0.3232 0.2361 0.6650 0.112 Uiso 1 1 calc R . .
N30 N 0.28891(17) 0.0704(2) 0.4742(2) 0.0646(8) Uani 1 1 d . . .
N31 N 0.2821(2) 0.0150(3) 0.4183(3) 0.0760(10) Uani 1 1 d . . .
C32 C 0.3443(2) -0.0086(3) 0.4174(3) 0.0674(10) Uani 1 1 d . . .
H32 H 0.3559 -0.0470 0.3840 0.081 Uiso 1 1 calc R . .
N33 N 0.39120(16) 0.0272(2) 0.46910(18) 0.0578(7) Uani 1 1 d . . .
C34 C 0.3538(2) 0.0773(3) 0.5035(2) 0.0611(9) Uani 1 1 d . . .
H34 H 0.3706 0.1119 0.5423 0.073 Uiso 1 1 calc R . .
O35 O 0.50701(17) 0.0943(2) 0.57961(18) 0.0720(8) Uani 1 1 d D . .
H35A H 0.529(3) 0.143(2) 0.587(3) 0.108 Uiso 1 1 d D . .
H35B H 0.495(3) 0.086(4) 0.6225(19) 0.108 Uiso 1 1 d D . .
B36 B 0.3812(3) 0.0461(4) 0.7165(3) 0.0897(19) Uani 1 1 d D . .
F37A F 0.4090(7) 0.0764(8) 0.6634(6) 0.089(3) Uiso 0.34 1 d PD B 1
F38A F 0.3110(5) 0.0352(8) 0.6863(8) 0.101(3) Uiso 0.34 1 d PD B 1
F39A F 0.3808(6) 0.1044(6) 0.7754(5) 0.086(2) Uiso 0.34 1 d PD B 1
F40A F 0.4079(5) -0.0308(5) 0.7368(7) 0.074(2) Uiso 0.34 1 d PD B 1
F37B F 0.4239(6) 0.0973(8) 0.6814(6) 0.083(3) Uiso 0.33 1 d PD B 2
F38B F 0.3379(9) 0.0022(10) 0.6585(8) 0.151(6) Uiso 0.33 1 d PD B 2
F39B F 0.3458(7) 0.0820(8) 0.7586(7) 0.103(3) Uiso 0.33 1 d PD B 2
F40B F 0.4214(8) -0.0109(10) 0.7588(9) 0.129(6) Uiso 0.33 1 d PD B 2
F37C F 0.4018(6) 0.1076(7) 0.6703(6) 0.075(3) Uiso 0.33 1 d PD B 3
F38C F 0.3161(6) 0.0489(9) 0.7191(9) 0.112(4) Uiso 0.33 1 d PD B 3
F39C F 0.4131(10) 0.0749(13) 0.7883(8) 0.182(8) Uiso 0.33 1 d PD B 3
F40C F 0.4045(9) -0.0308(8) 0.7067(10) 0.136(6) Uiso 0.33 1 d PD B 3
B41 B 0.5927(4) 0.2922(4) 0.5489(4) 0.103(2) Uani 1 1 d D . .
F42A F 0.6068(11) 0.3453(11) 0.4978(10) 0.174(7) Uiso 0.34 1 d PD C 1
F43A F 0.6343(7) 0.2185(8) 0.5448(9) 0.123(4) Uiso 0.34 1 d PD C 1
F44A F 0.5991(10) 0.3222(10) 0.6164(7) 0.146(5) Uiso 0.34 1 d PD C 1
F45A F 0.5280(6) 0.2566(10) 0.5246(10) 0.151(5) Uiso 0.34 1 d PD C 1
F42B F 0.5461(7) 0.2997(10) 0.4833(7) 0.130(4) Uiso 0.33 1 d PD C 2
F43B F 0.6447(6) 0.3410(9) 0.5505(9) 0.133(4) Uiso 0.33 1 d PD C 2
F44B F 0.5494(7) 0.3249(9) 0.5992(7) 0.130(4) Uiso 0.33 1 d PD C 2
F45B F 0.6013(6) 0.2099(5) 0.5644(6) 0.091(3) Uiso 0.33 1 d PD C 2
F42C F 0.5630(10) 0.3485(12) 0.4983(9) 0.171(7) Uiso 0.33 1 d PD C 3
F43C F 0.6387(6) 0.3424(8) 0.6008(7) 0.109(3) Uiso 0.33 1 d PD C 3
F44C F 0.5515(9) 0.2514(12) 0.5841(11) 0.177(7) Uiso 0.33 1 d PD C 3
F45C F 0.6433(8) 0.2490(12) 0.5201(10) 0.162(7) Uiso 0.33 1 d PD C 3
O46 O 0.2612(7) -0.0711(9) 0.5725(8) 0.104(4) Uiso 0.33 1 d P . .
N48 N 0.5000 0.6276(8) 0.2500 0.133(3) Uani 1 2 d SD . .
C47A C 0.4868(17) 0.7166(10) 0.247(3) 0.107(9) Uiso 0.30 1 d PD D 1
H47A H 0.4702 0.7339 0.2898 0.161 Uiso 0.30 1 calc PR D 1
H47B H 0.4532 0.7289 0.2052 0.161 Uiso 0.30 1 calc PR D 1
H47C H 0.5281 0.7461 0.2432 0.161 Uiso 0.30 1 calc PR D 1
O49A O 0.4559(15) 0.5790(17) 0.2215(15) 0.108(7) Uiso 0.30 1 d PD . 1
O50A O 0.5453(17) 0.600(2) 0.2965(19) 0.141(13) Uiso 0.30 1 d PD . 1
C47B C 0.489(4) 0.7133(18) 0.223(4) 0.16(3) Uiso 0.20 1 d PD D 2
H47D H 0.4448 0.7178 0.1946 0.235 Uiso 0.20 1 calc PR D 2
H47E H 0.5232 0.7273 0.1945 0.235 Uiso 0.20 1 calc PR D 2
H47F H 0.4925 0.7510 0.2638 0.235 Uiso 0.20 1 calc PR D 2
O49B O 0.467(3) 0.572(3) 0.215(5) 0.25(5) Uiso 0.20 1 d PD . 2
O50B O 0.5576(15) 0.609(4) 0.281(3) 0.15(2) Uiso 0.20 1 d PD . 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3A 1.940(9) . ?
Fe1 N10A 2.098(9) . ?
Fe1 N3B 2.268(9) . ?
Fe1 N10B 2.207(9) . ?
Fe1 N15 2.208(3) . ?
Fe2 N17 2.214(3) . ?
Fe2 N33 2.192(3) . ?
Fe2 O35 2.107(3) . ?
N3A C4A 1.329(12) . ?
N3A C8A 1.333(15) . ?
C4A C5A 1.399(16) . ?
C4A N9A 1.396(14) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.41(2) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.342(19) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.367(16) . ?
C8A N14 1.490(11) . ?
N9A N10A 1.411(13) . ?
N9A C13A 1.382(14) . ?
N10A C11A 1.293(15) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.43(2) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.38(2) . ?
C13A H13A 0.9300 . ?
N3B C4B 1.326(12) . ?
N3B C8B 1.309(15) . ?
C4B C5B 1.360(17) . ?
C4B N9B 1.430(13) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.28(2) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.354(18) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.341(16) . ?
C8B N14 1.390(10) . ?
N9B N10B 1.374(13) . ?
N9B C13B 1.350(15) . ?
N10B C11B 1.330(14) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.348(19) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.38(2) . ?
C13B H13B 0.9300 . ?
N14 N15 1.355(5) . ?
N14 C18 1.323(6) . ?
N15 C16 1.307(5) . ?
C16 H16 0.9300 . ?
C16 N17 1.359(5) . ?
N17 C18 1.313(5) . ?
C18 H18 0.9300 . ?
N19 C20 1.328(5) . ?
N19 C24 1.315(6) . ?
C20 C21 1.386(8) . ?
C20 N25 1.391(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.401(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(7) . ?
C24 N30 1.428(5) . ?
N25 N26 1.370(5) . ?
N25 C29 1.363(8) . ?
N26 C27 1.304(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.409(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.332(9) . ?
C29 H29 0.9300 . ?
N30 N31 1.360(6) . ?
N30 C34 1.323(6) . ?
N31 C32 1.298(6) . ?
C32 H32 0.9300 . ?
C32 N33 1.357(6) . ?
N33 C34 1.329(5) . ?
C34 H34 0.9300 . ?
O35 H35A 0.89(2) . ?
O35 H35B 0.89(2) . ?
B36 F37A 1.307(10) . ?
B36 F38A 1.430(11) . ?
B36 F39A 1.445(10) . ?
B36 F40A 1.367(10) . ?
B36 F37B 1.415(10) . ?
B36 F38B 1.452(13) . ?
B36 F39B 1.278(10) . ?
B36 F40B 1.375(12) . ?
B36 F37C 1.412(10) . ?
B36 F38C 1.306(11) . ?
B36 F39C 1.466(13) . ?
B36 F40C 1.335(12) . ?
B41 F42A 1.341(13) . ?
B41 F43A 1.447(12) . ?
B41 F44A 1.339(12) . ?
B41 F45A 1.413(13) . ?
B41 F42B 1.418(12) . ?
B41 F43B 1.292(12) . ?
B41 F44B 1.473(12) . ?
B41 F45B 1.352(10) . ?
B41 F42C 1.367(13) . ?
B41 F43C 1.460(12) . ?
B41 F44C 1.307(13) . ?
B41 F45C 1.398(13) . ?
C47A N48 1.444(15) . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
N48 O49A 1.227(14) . ?
N48 O50A 1.227(16) . ?
C47B N48 1.459(19) . ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
N48 O49B 1.230(19) . ?
N48 O50B 1.232(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Fe1 N3A 168.7(5) 2_655 . ?
N3A Fe1 N3B 175.0(3) . 2_655 ?
N3A Fe1 N10A 78.8(4) . . ?
N3A Fe1 N10A 93.4(4) . 2_655 ?
N3A Fe1 N15 77.0(3) . . ?
N3A Fe1 N15 111.3(2) . 2_655 ?
N10A Fe1 N10A 93.1(5) 2_655 . ?
N10A Fe1 N10B 94.1(2) 2_655 . ?
N10A Fe1 N15 155.3(3) . . ?
N10A Fe1 N15 92.8(3) . 2_655 ?
N3B Fe1 N3B 177.9(4) 2_655 . ?
N10A Fe1 N3B 96.7(4) 2_655 . ?
N10A Fe1 N3B 84.7(4) . . ?
N10B Fe1 N3B 71.5(3) . . ?
N10B Fe1 N3B 110.0(3) . 2_655 ?
N10B Fe1 N10B 98.0(4) . 2_655 ?
N10B Fe1 N15 97.1(2) . 2_655 ?
N10B Fe1 N15 142.2(3) . . ?
N15 Fe1 N3B 70.8(2) . . ?
N15 Fe1 N3B 107.7(2) . 2_655 ?
N15 Fe1 N15 91.74(18) . 2_655 ?
N17 Fe2 N17 180.00 . 5_656 ?
N33 Fe2 N17 91.67(12) . . ?
N33 Fe2 N17 88.33(12) . 5_656 ?
N33 Fe2 N33 180.00 . 5_656 ?
O35 Fe2 N17 89.91(13) . 5_656 ?
O35 Fe2 N17 90.09(13) . . ?
O35 Fe2 N33 89.63(13) . . ?
O35 Fe2 N33 90.36(13) . 5_656 ?
O35 Fe2 O35 180.00 5_656 . ?
C4A N3A Fe1 121.1(8) . . ?
C4A N3A C8A 117.2(9) . . ?
C8A N3A Fe1 121.7(7) . . ?
N3A C4A C5A 122.5(11) . . ?
N3A C4A N9A 112.6(9) . . ?
N9A C4A C5A 124.8(10) . . ?
C4A C5A H5A 121.5 . . ?
C4A C5A C6A 116.9(11) . . ?
C6A C5A H5A 121.5 . . ?
C5A C6A H6A 119.7 . . ?
C7A C6A C5A 120.6(13) . . ?
C7A C6A H6A 119.7 . . ?
C6A C7A H7A 121.2 . . ?
C6A C7A C8A 117.6(13) . . ?
C8A C7A H7A 121.2 . . ?
N3A C8A C7A 124.9(11) . . ?
N3A C8A N14 115.2(8) . . ?
C7A C8A N14 119.9(11) . . ?
C4A N9A N10A 117.8(8) . . ?
C13A N9A C4A 130.2(11) . . ?
C13A N9A N10A 112.0(10) . . ?
N9A N10A Fe1 109.4(6) . . ?
C11A N10A Fe1 145.8(10) . . ?
C11A N10A N9A 104.5(9) . . ?
N10A C11A H11A 123.9 . . ?
N10A C11A C12A 112.1(13) . . ?
C12A C11A H11A 123.9 . . ?
C11A C12A H12A 126.7 . . ?
C13A C12A C11A 106.5(13) . . ?
C13A C12A H12A 126.7 . . ?
N9A C13A H13A 127.6 . . ?
C12A C13A N9A 104.9(11) . . ?
C12A C13A H13A 127.6 . . ?
C4B N3B Fe1 119.9(8) . . ?
C8B N3B Fe1 122.5(7) . . ?
C8B N3B C4B 117.6(9) . . ?
N3B C4B C5B 122.7(11) . . ?
N3B C4B N9B 112.5(9) . . ?
C5B C4B N9B 124.8(10) . . ?
C4B C5B H5B 121.3 . . ?
C6B C5B C4B 117.4(12) . . ?
C6B C5B H5B 121.3 . . ?
C5B C6B H6B 118.7 . . ?
C5B C6B C7B 122.6(14) . . ?
C7B C6B H6B 118.7 . . ?
C6B C7B H7B 121.2 . . ?
C8B C7B C6B 117.7(12) . . ?
C8B C7B H7B 121.2 . . ?
N3B C8B C7B 122.0(10) . . ?
N3B C8B N14 107.6(8) . . ?
C7B C8B N14 130.2(10) . . ?
N10B N9B C4B 119.6(8) . . ?
C13B N9B C4B 131.2(10) . . ?
C13B N9B N10B 109.2(11) . . ?
N9B N10B Fe1 116.2(6) . . ?
C11B N10B Fe1 137.4(9) . . ?
C11B N10B N9B 105.9(10) . . ?
N10B C11B H11B 124.4 . . ?
N10B C11B C12B 111.2(13) . . ?
C12B C11B H11B 124.4 . . ?
C11B C12B H12B 126.8 . . ?
C11B C12B C13B 106.3(13) . . ?
C13B C12B H12B 126.8 . . ?
N9B C13B C12B 107.2(12) . . ?
N9B C13B H13B 126.4 . . ?
C12B C13B H13B 126.4 . . ?
N15 N14 C8A 112.8(6) . . ?
N15 N14 C8B 126.2(6) . . ?
C18 N14 C8A 137.9(6) . . ?
C18 N14 C8B 124.7(6) . . ?
C18 N14 N15 109.0(3) . . ?
N14 N15 Fe1 112.9(2) . . ?
C16 N15 Fe1 143.4(3) . . ?
C16 N15 N14 103.8(3) . . ?
N15 C16 H16 123.4 . . ?
N15 C16 N17 113.3(4) . . ?
N17 C16 H16 123.4 . . ?
C16 N17 Fe2 128.3(3) . . ?
C18 N17 Fe2 128.0(3) . . ?
C18 N17 C16 103.4(3) . . ?
N14 C18 H18 124.7 . . ?
N17 C18 N14 110.6(4) . . ?
N17 C18 H18 124.7 . . ?
C24 N19 C20 117.2(4) . . ?
N19 C20 C21 123.3(5) . . ?
N19 C20 N25 114.9(4) . . ?
C21 C20 N25 121.8(4) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 C20 117.6(5) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 122.2 . . ?
C24 C23 C22 115.6(6) . . ?
C24 C23 H23 122.2 . . ?
N19 C24 C23 125.6(4) . . ?
N19 C24 N30 113.2(4) . . ?
C23 C24 N30 121.1(5) . . ?
N26 N25 C20 121.4(4) . . ?
C29 N25 C20 128.2(4) . . ?
C29 N25 N26 110.3(5) . . ?
C27 N26 N25 104.4(5) . . ?
N26 C27 H27 123.8 . . ?
N26 C27 C28 112.4(5) . . ?
C28 C27 H27 123.8 . . ?
C27 C28 H28 127.7 . . ?
C29 C28 C27 104.6(7) . . ?
C29 C28 H28 127.7 . . ?
N25 C29 H29 125.9 . . ?
C28 C29 N25 108.2(5) . . ?
C28 C29 H29 125.9 . . ?
N31 N30 C24 122.7(4) . . ?
C34 N30 C24 127.3(4) . . ?
C34 N30 N31 110.0(3) . . ?
C32 N31 N30 102.9(4) . . ?
N31 C32 H32 122.8 . . ?
N31 C32 N33 114.4(4) . . ?
N33 C32 H32 122.8 . . ?
C32 N33 Fe2 129.7(3) . . ?
C34 N33 Fe2 126.8(3) . . ?
C34 N33 C32 103.1(3) . . ?
N30 C34 N33 109.6(4) . . ?
N30 C34 H34 125.2 . . ?
N33 C34 H34 125.2 . . ?
Fe2 O35 H35A 135(4) . . ?
Fe2 O35 H35B 122(4) . . ?
H35A O35 H35B 101(3) . . ?
F37A B36 F38A 104.6(8) . . ?
F37A B36 F39A 113.5(8) . . ?
F37A B36 F40A 110.6(8) . . ?
F38A B36 F39A 104.7(7) . . ?
F40A B36 F38A 108.1(8) . . ?
F40A B36 F39A 114.6(8) . . ?
F37B B36 F38B 105.1(9) . . ?
F39B B36 F37B 117.5(9) . . ?
F39B B36 F38B 111.0(10) . . ?
F39B B36 F40B 105.5(9) . . ?
F40B B36 F37B 108.3(9) . . ?
F40B B36 F38B 109.3(10) . . ?
F37C B36 F39C 102.6(10) . . ?
F38C B36 F37C 112.8(8) . . ?
F38C B36 F39C 103.8(10) . . ?
F38C B36 F40C 114.0(10) . . ?
F40C B36 F37C 114.5(9) . . ?
F40C B36 F39C 107.8(11) . . ?
F42A B41 F43A 106.8(11) . . ?
F42A B41 F45A 108.1(11) . . ?
F44A B41 F42A 116.7(11) . . ?
F44A B41 F43A 111.9(10) . . ?
F44A B41 F45A 112.9(10) . . ?
F45A B41 F43A 98.9(9) . . ?
F42B B41 F44B 99.0(9) . . ?
F43B B41 F42B 112.2(10) . . ?
F43B B41 F44B 108.7(9) . . ?
F43B B41 F45B 120.6(10) . . ?
F45B B41 F42B 108.1(9) . . ?
F45B B41 F44B 105.9(8) . . ?
F42C B41 F43C 104.7(10) . . ?
F42C B41 F45C 108.3(11) . . ?
F44C B41 F42C 116.2(12) . . ?
F44C B41 F43C 108.3(10) . . ?
F44C B41 F45C 119.9(12) . . ?
F45C B41 F43C 96.6(9) . . ?
N48 C47A H47A 109.5 . . ?
N48 C47A H47B 109.5 . . ?
N48 C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
O49A N48 C47A 119.5(15) . . ?
O49A N48 O50A 118.3(18) . . ?
O50A N48 C47A 119.1(17) . . ?
N48 C47B H47D 109.5 . . ?
N48 C47B H47E 109.5 . . ?
N48 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
O49B N48 C47B 117(2) . . ?
O49B N48 O50B 117(2) . . ?
O50B N48 C47B 117(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O35 H35A F45A 0.89(2) 2.16(5) 2.845(18) 134(5) .
O35 H35A F45B 0.89(2) 1.90(4) 2.680(11) 146(6) .
O35 H35A F44C 0.89(2) 1.80(3) 2.658(18) 163(7) .
O35 H35B F37A 0.89(2) 1.98(5) 2.710(10) 138(6) .
O35 H35B F37B 0.89(2) 1.93(4) 2.721(11) 147(6) .
O35 H35B F37C 0.89(2) 2.21(5) 2.911(10) 136(6) .

